The 100 most-cited articles in Langmuir, 2024

corrosion media. To evaluate the composition and protective capacity of the pumpkin leaf extract, Fourier infrared spectroscopy, electrochemical testing, XPS, AFM, and SEM were employed. The results showed that the pumpkin leaf extract (PLE) is an effective cathode corrosion inhibitor, exhibiting exceptional protection for copper within a specific temperature range. The corrosion inhibition efficiency of the PLE against copper reached 89.98% when the concentration of the PLE reached 800 mg/L. Furthermore, when the temperature and soaking time increased, the corrosion protection efficiency of 800 mg/L PLE on copper consistently remained above 85%. Analysis of the morphology also indicated that the PLE possesses equally effective protection for copper at different temperatures. Furthermore, XPS analysis reveals that the PLE molecules are indeed adsorbed to form an adsorption film, which is consistent with Langmuir monolayer adsorption. Molecular dynamics simulations and quantum chemical calculations were conducted on the main components of the PLE.

Poly(ethylene glycol) (PEG) is extensively utilized in biomedical applications due to its biocompatibility; however, its thermal instability and susceptibility to oxidative degradation significantly constrain its long-term effectiveness. Zwitterionic polymers, characterized by their distinctive structure, enhanced stability, and superior biocompatibility, offer a more advantageous alternative. These polymers exhibit super hydrophilicity, resist nonspecific protein adsorption, and maintain stability in biological environments due to their charge-neutral ionic nature. Zwitterionic polymers enhance anticancer drug delivery by precisely targeting tumor cells and facilitating an efficient drug release. Their inherent antifouling properties and prolonged circulation within the bloodstream render them highly suitable for redox-sensitive drug carriers, thereby augmenting the antitumor efficacy. Moreover, zwitterionic polymers markedly mitigate biofouling in implants, biosensors, and wound dressings, thereby improving both their functionality and their therapeutic outcomes. These advantages…

Frequent oil spills and the discharge of oily wastewaters have caused a serious threat to the environment, ecosystems, and human beings. Herein, a photothermal and superhydrophobic melamine sponge (MS) decorated with MXene and lignin particles has been prepared for the separation of oil/water mixtures, the recovery of crude oils, and active deicing. The obtained superhydrophobic melamine sponge shows a water contact angle (WCA) of 152.3° and an oil contact angle of ∼0° and possesses good chemical stability, thermal stability, and mechanical durability in terms of being immersed in various liquids (i.e., corrosive solutions, organic solvents, and boiling water) and being abrased by sandpapers. This superhydrophobic MS displays a high oil adsorption capacity of CCl 4, up to 91.6 times its own weight and a high separation efficiency of 99.4%. Furthermore, the maximum surface temperature of the superhydrophobic MS reaches 57.5 °C under sunlight irradiation (1.0 kW/m 2 ) due to the excellent photothermal heating conversion performance of MXene and lignin particles. When exposed to…

Capillary flow has garnered significant attention due to its unique dynamic characteristics that require no external force. Creating a quantitative analytical model to evaluate capillary flow behaviors in root-like networks is essential for enhancing fluid control properties in functional textiles. In this study, we explore the capillary dynamics within root-like networks under the influence of gravity and derive the most rapid capillary flow via structural optimization. The flow time in a capillary is dominated by the capillary pressure, viscous pressure loss, and gravity, each of which exhibits diverse sensitivities to the structures of root-like networks. We scrutinize various structural parameters to understand their impact on capillary flow in root-like networks. Subsequently, optimal structural parameters (namely, the mother tube diameter and diameter ratio) are identified to minimize capillary flow time. Moreover, we discovered that the correlation between flow time and distance for capillary flow in root-like networks does not obey the classical Lucas-Washburn equation.…

In an era defined by an insatiable thirst for sustainable energy solutions, responsible water management, and cutting-edge lab-on-a-chip diagnostics, surface wettability plays a pivotal role in these fields. The seamless integration of fundamental research and the following demonstration of applications on these groundbreaking technologies hinges on manipulating fluid through surface wettability, significantly optimizing performance, enhancing efficiency, and advancing overall sustainability. This Review explores the behavior of liquids when they engage with engineered surfaces, delving into the far-reaching implications of these interactions in various applications. Specifically, we explore surface wetting, dissecting it into three distinctive facets. First, we delve into the fundamental principles that underpin surface wetting. Next, we navigate the intricate liquid-surface interactions, unraveling the complex interplay of various fluid dynamics, as well as heat- and mass-transport mechanisms. Finally, we report on the practical realm, where we scrutinize the myriad applications…

In this study, the gas-sensitive response of metal (Ag, Au, Pt)-modified SnS 2 toward SF 6 decomposition gases (SOF 2, SO 2 F 2, SO 2, H 2 S) in gas-insulated switchgear was studied by analyzing the adsorption structure, band structure, charge transfer, and density of states based on density functional theory. The results show that the adsorption of the four target gases on pristine SnS 2 belongs to weak physical adsorption. Compared with the pristine SnS 2, the adsorption energy of the transition metal atom-modified SnS 2 monolayer has been improved to a certain extent and the adsorption capacity of these four gases on the transition metal atom-modified SnS 2 monolayer has obviously improved. Moreover, the recovery time of Ag-SnS 2 /SOF 2, Ag-SnS 2 /SO 2 F 2, Au-SnS 2 /SOF 2, Au-SnS 2 /SO 2 F 2, and Pt-SnS 2 /SO 2 F 2 is too short, indicating that these conditions have poor adsorption capacity and sensitivity to SF 6 decomposition gases and are not suitable as detection materials for these gases. According to the different changes in conductivity during adsorption, it provides a…

High Resolution Image Download MS PowerPoint Slide All-solid-state sodium batteries (AS 3 B) emerged as a strong contender in the global electrochemical energy storage market as a replacement for current lithium-ion batteries (LIB) owing to their high abundance, low cost, high safety, high energy density, and long calendar life. Inorganic electrolytes (IEs) are highly preferred over the conventional liquid and solid polymer electrolytes for sodium-ion batteries (SIBs) due to their high ionic conductivity (∼10 –2 –10 –4 S cm –1 ), wide potential window (∼5 V), and overall better battery performances. This review discusses the bird’s eye view of the recent progress in inorganic electrolytes such as Na-β”-alumina, NASICON, sulfides, antipervoskites, borohydride-type electrolytes, etc. for AS 3 Bs. Current state-of-the-art inorganic electrolytes in correlation with their ionic conduction mechanism present challenges and interfacial characteristics that have been critically reviewed in this review. The current challenges associated with the present battery configuration are overlooked,…

)-ones (DHPMs) via three-component Biginelli reactions in a cleaner manner. The described fibrous catalyst was obtained from the commercially available polyetheretherketone (PEEK) fiber by postfunctionalization processes and was characterized and analyzed in detail by means of diversified technologies. Furthermore, the fiber-supported iron-based ionic liquids could mediate the classical three-component Biginelli reactions to proceed smoothly to gain a variety of substituted DHPMs with yields of up to 99%. The superior catalytic activities of the fibrous catalyst were ascribed to the quasi-homogeneous medium by ionic liquids generated in the surface layer of the PEEK fiber, which could afford an appropriate reaction zone and could further be available for the aggregation of substrates to facilitate the three-component reaction. Notably, the fibrous catalyst is available for recycling over 10 runs just by a pair of tweezers, and the operational procedure was capable of enlarging the catalytic system to the gram-scale without any performance degradation, which provided a cleaner manner…

CoFe 2 O 4 has potential for application as a magnetically recoverable visible-light photocatalyst, but its photocatalytic activity is encumbered by the high recombination probability of its photogenerated holes ( h + ) and electrons ( e – ). This work was undertaken to boost the photocatalysis of CoFe 2 O 4 through coupling with conjugated poly(vinyl chloride) derivative (CPVC). An easily implementable solvothermal−liquid solid mixing−evaporation of the solvent−pyrolysis method was exploited to synthesize CoFe 2 O 4 /CPVC nanocomposites. The photocatalytic capabilities of the products were assessed through photocatalyzing the reduction of Cr(VI) under visible-light (λ > 420 nm). The results demonstrate that the optimal CoFe 2 O 4 /CPVC nanocomposite (CoFe 2 O 4 /CPVC-2) has markedly heightened photocatalytic activity (3.6 times that of CoFe 2 O 4 ) and competent reusability and is magnetically recoverable. Furthermore, CoFe 2 O 4 /CPVC-2 also shows superior performance toward photocatalytic treatment of the diluted Cr(VI)-containing passivation solution of copper alloys. It is…

Pesticides play a crucial role in ensuring food production and food security. Conventional pesticide formulations can not meet the current needs of social and economic development, and they also can not meet the requirements of green agriculture. Therefore, there is an urgent need to develop efficient, stable, safe, and environmentally friendly pesticide formulations to gradually replace old formulations which have high pollution and low efficacy. The rise of nanotechnology provides new possibilities for innovation in pesticide formulations. Through reasonable design and construction of an environmentally friendly pesticide delivery system (PDS) based on multifunctional nanocarriers, the drawbacks of conventional pesticides can be effectively solved, realizing a water-based, nanosized, targeted, efficient, and safe pesticide system. In the past five years, researchers in chemistry, materials science, botany, entomology, plant protection, and other fields are paying close attention to the research of nanomaterials based PDSs and nanopesticide formulations and have made certain…

The porous materials known as metal-organic frameworks (MOFs) stand out for their enormous surface area, adaptable pore size and shape, and structural variety. These characteristics make them well-suited for various applications, especially in healthcare. This review thoroughly summarizes recent studies on the use of MOFs in drug delivery, biosensing, and therapeutics. MOFs may encapsulate medications, target certain cells or tissues, and regulate their release over time. Additionally, MOFs have the potential to be used in biosensing applications, allowing for the selective detection of chemical and biological substances. MOFs' optical or electrical characteristics may be modified to make biosensors that track physiological data. MOFs show potential for targeted drug delivery and the regulated release of therapeutic substances in cancer treatment. In addition, they may work as potent antibacterial agents, providing a less dangerous option than traditional antibiotics that increase antibiotic resistance. For practical applications, further research is required as well as more…

High emission of carbon dioxide (CO 2 ) has caused CO 2 levels to reach more than 400 ppm in air and led to a serious climate problem. In addition, in confined spaces such as submarines and aircraft, the CO 2 concentration increase in the air caused by human respiration also affects human health. In order to protect the environment and human health, the search for high-performance adsorbents for carbon capture from high and low concentration gas is particularly important. Porous carbon materials, possessing the advantages of low cost and renewability, have set off a boom in the research of porous adsorbents, which have the opportunity to be utilized on a large scale for industrial carbon capture in the future. In this review, we summarize the recent research progress of porous carbons for carbon capture from flue gas and directly from air in the last five years, including activated carbon (AC), heteroatom-modified porous carbon, carbon molecular sieves (CMS), and other porous carbon materials, with a focus on the effects of temperature, water content, and gas flow rate of industrial…

The crystal nucleation and growth mechanism of monodispersed metal-organic framework nanoparticles were studied using time-resolved light dynamic, electrokinetic, and powder X-ray diffraction methods. We confirmed that zeolitic imidazolate framework-8 (ZIF-8) nanocrystals follow a nonclassical crystal growth pathway, where a fast nucleation occurs with dense liquid clusters or nanocrystals forming spontaneously when two precursors are mixed. We also explored the zeta potential and solvodynamic size changes of ZIF-8 prepared by a surfactant-assisted synthesis. Three modulators, including 1-methylimidazole (1-mIm), tris(hydroxymethyl)aminomethane (THAM), and (1-hexadecyl)trimethylammonium bromide (CTAB), were studied. We found that 1-mIm dramatically increases the rate of nucleation of ZIF-8. With an increasing amount of 1-mIm, which functions as a coordination modulator, the size increases, and the zeta potential of ZIF-8 decreases. Whereas THAM, as both a coordination and a deprotonation modulator, increases the size and zeta potential of ZIF-8 simultaneously, CTAB, as a long alkyl…

Nanotechnology has opened new doors of exploration, particularly in materials science and healthcare. Magnetic nanoparticles (MNP), the tiny magnets, because of their various properties, have the potential to bring about radical changes in the field of medicine. The distinctive surface chemistry, nontoxicity, biocompatibility, and, in particular, the inducible magnetic moment of magnetic materials has attracted a great deal of interest in morphological structures from a variety of scientific domains. This review presents a concise overview of MNPs and their crucial properties and synthesis routes. It also aims to highlight the continuous synthesis methods available for MNP production. In recent years, the use of computational methods for understanding the behavior of nanoparticles has been on the rise. Thus, we also discuss the numerical models developed to understand how magnetic nanoparticles can be used in magnetic hyperthermia and targeting the Circle of Wilis. With the increasing use of MNPs in biomedical applications, it becomes necessary to understand the mechanisms of…

To mimic the carbon cycle at a kinetically rapid pace, the sustainable conversion of omnipresent CO 2 to value-added chemical feedstock and hydrocarbon fuels implies a remarkable prototype for utilizing released CO 2 . Porous organic polymers (POPs) have been recognized as remarkable catalytic systems for achieving large-scale applicability in energy-driven processes. POPs offer mesoporous characteristics, higher surface area, and superior optoelectronic properties that lead to their relatively advanced activity and selectivity for CO 2 conversion. In comparison to the metal organic frameworks, POPs exhibit an enhanced tendency toward membrane formation, which governs their excellent stability with regard to remarkable ultrathinness and tailored pore channels. The structural ascendancy of POPs can be effectively utilized to develop cost-effective catalytic supports for energy conversion processes to leapfrog over conventional noble metal catalysts that have nonlinear techno-economic equilibrium. Herein, we precisely surveyed the functionality of POPs from scratch, classified it, and…

Polymer brushes have received great attention in recent years due to their distinctive properties and wide range of applications. The synthesis of polymer brushes typically employs surface-initiated atom transfer radical polymerization (SI-ATRP) techniques. To realize the control of the polymerization process in different environments, various SI-ATRP techniques triggered by different stimuli have been developed. This review focuses on the latest developments in different stimuli-triggered SI-ATRP methods, such as electrochemically mediated, photoinduced, enzyme-assisted, mechanically controlled, and organocatalyzed ATRP. Additionally, SI-ATRP technology triggered by a combination of multiple stimuli sources is also discussed. Furthermore, the applications of polymer brushes in lubrication, biological applications, antifouling, and catalysis are also systematically summarized and discussed. Despite the advancements in the synthesis of various types of 1D, 2D, and 3D polymer brushes via controlled radical polymerization, contemporary challenges remain in the quest for more efficient…

In this Feature Article, we discuss the interplay between fluidics and the localized surface plasmon resonance (LSPR) sensing technique, primarily focusing on its applications in the realm of bio/chemical sensing within fluidic environments. Commencing with a foundational overview of LSPR principles from a sensing perspective, we subsequently showcase the development of a streamlined LSPR chip integrated with microfluidic structures. This integration opens the doors to advanced experiments involving fluid dynamics, greatly expanding the scope of LSPR-based research. Our discussions then turn to the practical implementation of LSPR and microfluidics in real-time biosensing, with a specific emphasis on monitoring DNA polymerase activity. Additionally, we illustrate the direct sensing of biological fluids, exemplified by the analysis of urine, while also shedding light on a unique particle assembly process that occurs on LSPR chips. We not only discuss the significance of LSPR sensing but also explore its potential to investigate a plethora of phenomena at liquid-liquid and…

Ostwald ripening, the dominant mechanism of droplet size growth for an O/W nanoemulsion at high surfactant concentrations, depends on micelles in the water phase and high aqueous solubility of oil, especially for spontaneously formed nanoemulsions. In our study, O/W nanoemulsions were formed spontaneously by mixing a water phase with an oil phase containing fatty alcohol polyoxypropylene polyoxyethylene ether (APE). By monitoring periodically the droplet size of the nanoemulsions via dynamic light scattering, we demonstrated that the formed O/W nanoemulsions are stable against Ostwald ripening, i.e., droplet growth. In contrast, the nanoemulsion droplets grew with the addition of micelles, demonstrating the pivotal role of the presence of micelles in the water phase in the occurrence of Ostwald ripening. The influence of the initial phase of APE, the oil or water phase in which APE is present, on the micelle formation is discussed by the partition coefficient and interfacial adsorption of APE between the oil and water phase using a surface and interfacial tensiometer. In addition,…

This study focuses on the geometrical, electronic, and optical properties of the γ-graphyne-like novel γ-SiC nanoflake of the γ-silicon carbide (SiC) monolayer using density functional theory calculations. γ-SiC was revealed to be a stable semiconducting nanoflake confirmed by a negative cohesive energy, real vibrational frequencies, and a 1.749 eV energy gap. The adsorption of COCl 2, HCN, PH 3, AsH 3, CNCl, and C 2 N 2 toxic gases on the γ-SiC nanoflake is also studied, which revealed an attractive gas–nanoflake interaction with the adsorption energy ranging from −0.21 to −0.38 eV. The adsorption results in a significant charge transfer between gas–adsorbent complexes. A significant variation in the energy gap and electrical conductivity was observed due to gas adsorption. γ-SiC showed maximum sensitivity at room temperature for CNCl gas. The entire process of adsorption is exothermic and thermodynamically stable. γ-SiC showed a high absorption coefficient over 10 4 orders with a significant variation in the absorption peak intensity and blue peak shifting. According to the…

Water can be sustainably and ecologically converted by electrocatalysts into hydrogen and oxygen, which, in turn, can be converted into energy. However, the advancement of using water as green energy is hampered by limitations in the study of high-performance catalysts. The purpose of this study was to construct an electrocatalyst by anchoring well-dispersed multiwalled carbon nanotubes (MWCNTs) on nickel–copper (NiCu-MOF) nanoblocks through a simple solvothermal method. The synthesis of NiCu-MOF@MWCNTs demonstrated exceptional electrocatalytic performance for the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) in an alkaline medium. At 10 mA cm –2 in 1.0 M KOH, the OER and HER performance of the catalyst displays a relatively low overpotential, with only 220 and 78 mV, respectively. Furthermore, the catalytic activity remained unchanged for 24 h in 1.0 M KOH. This performance was superior to the majority of electrocatalysts that have been reported. This was achieved by utilizing the strong synergy that exists between MWCNTs and bimetallic (Ni–Cu) nano blocks…

The increasing health risks posed by per- and polyfluoroalkyl substances (PFASs) in the environment highlight the importance of implementing effective removal techniques. Conventional wastewater treatment processes are inadequate for removing persistent organic pollutants. Recent studies have increasingly demonstrated that metal-organic frameworks (MOFs) are capable of removing PFASs from water through adsorption techniques. However, there is still constructive discussion on the potential of MOFs in adsorbing and removing PFASs for large-scale engineering applications. This review systematically investigates the use of MOFs as adsorbents for the removal of PFAS in water treatment. This primarily involved a comprehensive analysis of existing literature to understand the adsorption mechanisms of MOFs and to identify factors that enhance their efficiency in removing PFASs. We also explore the critical aspects of regeneration and stability of MOFs, assessing their reusability and long-term performance, which are essential for large-scale water treatment applications. Finally, our study…

During the past decade, ever-increasing electromagnetic pollution has excited a global concern. A sustainable resource, facile experimental scenario, fascinating reflection loss (RL), and broad efficient bandwidth are the substantial factors that intrigue researchers. This research led to the achievement of a brilliant microwave-absorbing material by treating pampas as biomass. The carbon-based microfibers attained by biowaste were treated by plasma under diverse environments to amplify their microwave-absorbing features. Moreover, a pyrolysis scenario was performed to compare the results. The reductive processes were performed by H 2 plasma and carbonization. However, the CO 2 plasma was performed to regulate the heteroatoms and defects. Interestingly, polystyrene (PS) was applied as a microwave-absorbing matrix. The aromatic rings existing in the absorbing medium establish electrostatic interactions, elevating interfacial polarization, and physical characteristics of PS augment the practical applications of the final product. The manipulated biomasses were characterized by Raman,…

Based on density functional theory, the adsorption behavior of seven typical dissolved gas molecules (CO, CO 2, H 2, CH 4, C 2 H 2, C 2 H 4, and C 2 H 6 ) and H 2 O molecule on the ReSe 2 monolayer was systematically investigated. The interactions between the ReSe 2 monolayer and eight gas molecules were investigated by calculating the adsorption energies, charge transfer, density of states (DOS), and deformation charge density (DCD) for eight different adsorption systems. The gas sensitivity of the ReSe 2 monolayer toward these gases was studied using frontier molecular orbital theory and work function analysis. The results demonstrate that compared to other gas molecules, the ReSe 2 monolayer exhibits a stronger interaction with CO with an adsorption energy of −1.49 eV. It also displays excellent sensitivity and selectivity toward CO making it a promising candidate for CO gas sensing applications. We aspire that this research will offer theoretical guidance for the development of ReSe 2 -based gas sensors and contribute to state monitoring technology in oil-immersed power…

The correlation between structure and properties in the photodegradation reaction of bismuth oxychloride (BiOCl) was explored in this work. Three BiOCl samples with different sizes, morphological structures, and defects were prepared through a hydrothermal method with experimental manipulation. Their structural properties were comprehensively characterized using X-ray diffraction, scanning electron microscopy, transmission electron microscopy, electron spin resonance, X-ray photoelectron spectroscopy, Fourier transform infrared spectroscopy, ultraviolet–visible diffuse reflectance spectroscopy, and photoluminescence. Taking the photodegradation of tetracycline hydrochloride (TC-HCl) as the probe reaction, we found that high activity could be achieved by decreasing their crystal size and thickness, introducing proper defects in the structure, and assembling the nanosheets to get microball structure. Combined with radical-scavenge experiments and electron spin resonance (ESR) spin-trap spectra, we conclude that ̇O 2 – was the dominant reactive oxygen species for the degradation…

In this study, magnetic inulin/Mg–Zn–Al layered double hydroxide (MILDH) was synthesized for the adsorption of ciprofloxacin. The application of various analytical techniques confirmed the successful formation of MILDH. For the optimization of controllable factors, Taguchi design was applied and optimum values were obtained as equilibrium time─100 min, adsorbent dose─20 mg, and ciprofloxacin concentration─30 mg/L. The highest capacity of the material was recorded as 196.19 mg/g at 298 K. Langmuir model ( R 2 = 0.9669–0.9832) fitted best as compared to the Freundlich model ( R 2 = 0.9588–0.9657), concluded the monolayer adsorption of ciprofloxacin on MILDH. Statistical physics model M 2 was found to fit best to measured data ( R 2 = 0.9982–0.9989), indicating that the binding of ciprofloxacin took place on two types of receptor sites ( n 1 and n 2 ). The multidocking mechanism with horizontal position was suggested on the first receptor site ( n 1 < 1), while multimolecular adsorption of ciprofloxacin lying vertically on the second receptor site ( n 2 > 1) at all temperatures. The…

Bipolar membrane electrodialysis (BMED) is a promising technology for the capture of carbon dioxide (CO 2 ) from seawater, offering a sustainable solution to combat climate change. BMED efficiently extracts CO 2 while generating valuable byproducts like hydrogen and minerals, contributing to the carbon cycle. The technology relies on ion-exchange membranes and electric fields for efficient ion separation and concentration. Recent advancements focus on enhancing water dissociation in bipolar membranes (BPMs) to improve efficiency and durability. BMED has applications in desalination, electrodialysis, water splitting, acid/base production, and CO 2 capture and utilization. Despite the high efficiency, scalability, and environmental friendliness, challenges such as energy consumption and membrane costs exist. Recent innovations include novel BPM designs, catalyst integration, and exploring direct air/ocean capture. Research and development efforts are crucial to unlocking BMED’s full potential in reducing carbon emissions and addressing environmental issues. This review provides a…

The highly sensitive gas sensors used to monitor the decomposition of toxic gases in the dielectric materials of electrical equipment are vital in preventing safety problems arising from corrosion of the equipment. Recently, biphenylene (BPN) has been prepared through surface interpolymer hydrofluorination (HF zipper) reaction, whereas potential gas-sensitive devices based on the BPN monolayer have lacked in-depth investigation. The stable geometries, adsorption energies, interlayer distances, and charge transfers of small molecules of toxic gases (H 2 S, SO 2, SOF 2, SO 2 F 2 ) produced by SF 6 chalcogenide molecules of decomposition adsorbed on the original BPN monolayer are systematically researched by using nonequilibrium Green’s function methods and density functional theory. The results indicated that all small molecules adsorbed on the BPN monolayer are physisorbed, while the type of adsorption turned from physisorption to chemisorption when BPN carried out adsorption with adsorbing a transition metal atom (TMA). In addition, the characteristics of current–voltage ( I – V )…

Developing unconventional electrolytes such as ionic liquids (ILs) and deep eutectic solvents (DESs) has led to remarkable advances in electrochemical energy storage and conversion devices. However, the understanding of the electrode-electrolyte interfaces of these electrolytes, specifically the liquid structure and the charge/electron transfer mechanism and rates, is lacking due to the complexity of molecular interactions, the difficulty in studying the buried interfaces with nanometer-scale resolution, and the distribution of the time scales for the various interfacial events. This Feature Article outlines the standing questions in the field, summarizes some of the exciting approaches and results, and discusses our contributions to probing the electrified interfaces by electrochemical impedance spectroscopy (EIS), surface-enhanced Raman spectroscopy (SERS), and neutron reflectivity (NR). The related findings are analyzed within electrical double-layer models to provide a framework for studying ILs, DESs, and, more broadly, the concentrated hydrogen-bonded electrolytes.

A novel approach, the differential Barrett-Joyner-Halenda model (D-BJH), is proposed to address the limitations of the traditional BJH model in determining the pore size distribution (PSD). This method integrates multilayer adsorption and capillary condensation processes using advanced numerical techniques, notably, a Galerkin-based framework for solving the differential BJH equations. The D-BJH model offers a precise analytical framework, establishing itself as a benchmark in adsorption theory. It enables accurate PSD calculations and provides robust theoretical support for interpreting adsorption isotherms. Additionally, a simplified D-BJH method allows for direct point-by-point PSD calculation, reducing computational complexity and eliminating cumulative errors inherent in traditional methods like BJH, DH, CI, and VBS. The D-BJH model demonstrates that PSD is directly related to the differential function of the isotherm and pore size concerning relative pressure. Comparative analyses with BJH, DH, and NLDFT models show that D-BJH effectively explains fundamental adsorption…

Highly efficient nanocatalysts with a high specific surface area were successfully synthesized by a cost-effective and environmentally friendly hydrothermal method. Structural and elemental purity, size, morphology, specific surface area, and band gap of pristine and 1 to 5% Cu-doped TiO 2 nanoparticles were characterized by powder X-ray diffraction (PXRD), X-ray photoelectron spectroscopy (XPS), electron paramagnetic resonance (EPR), energy dispersive X-ray analysis (EDAX), inductively coupled plasma mass spectrometry (ICP-MS), liquid chromatography-high resolution mass spectrometry (LC-HRMS), scanning electron microscopy (SEM), transmission electron microscopy (TEM), BET surface area, Raman spectroscopy, photoluminescence spectroscopy (PL) and UV-visible diffused reflectance spectroscopy (UV-DRS) studies. The XPS and EPR findings indicated the successful integration of Cu ions into the TiO 2 lattice. UV-DRS and BET surface area investigations revealed that with an increase in dopant concentration, Cu-doped TiO 2 NPs show a decrease in band gap (3.19–3.08 eV) and an increase in…

Integrating carbon capture with dry reforming of methane offers a promising approach to addressing greenhouse gas emissions while producing valuable syngas. This review examines the complexities and progress made in this integrated process, wherein catalysts play a critical role in adsorbing carbon dioxide and facilitating the conversion of methane to syngas. The chemical process entails the concurrent capture of CO 2 emissions and their usage in dry reforming, a reaction in which CH 4 interacts with CO 2 to generate syngas, an essential precursor for various industrial applications. The dual-functional materials can adsorb carbon dioxide and actively reform to an end-use application. The much-studied Ca-based sorbents exhibit a theoretical carbon capture capacity of 17.8 mmol g –1 . However, during practical exploration of these materials as a dual-functional catalyst for integrated carbon capture and the dry reforming of methane, the uptake reduces to ∼13 mmol g –1 carbon capacity with 96.5 and 96% conversions of CO 2 and CH 4, respectively. Therefore, a thorough analysis of the…

4-Chlorophenol (4CP) is a well-known environmental contaminant often detected in wastewater, generally arising from industrial processes such as chemical manufacture, pharmaceutical production, and pesticide formulation. 4CP is a matter of great concern since it is persistent and has the potential to have harmful impacts on both aquatic ecosystems and human health, owing to its hazardous and mutagenic properties. Hence, degradation of 4CP is of utmost significance. This research investigates the photocatalytic degradation of 4CP using a novel Z-scheme heterojunction nanocomposite composed of MXene and ZIF-9. The nanocomposite is synthesized through a two-step hydrothermal method and thoroughly characterized by using XRD, SEM, UV-visible spectroscopy, zeta potential, and electrochemical impedance spectroscopy studies, confirming successful fabrication with improved surface properties. The comparative photocatalytic degradation studies between pristine materials and the nanocomposite were performed, and significant enhancement in performance was observed. The effect of pH on the…

Metal-organic frameworks (MOFs) are a class of hybrid porous materials that have gained prominence as a noteworthy material with varied applications. Currently, MOFs are in extensive use, particularly in the realms of energy and catalysis. The synthesis of these materials poses considerable challenges, and their computational analysis is notably intricate due to their complex structure and versatile applications in the field of material science. Density functional theory (DFT) has helped researchers in understanding reactions and mechanisms, but it is costly and time-consuming and requires bigger systems to perform these calculations. Machine learning (ML) techniques were adopted in order to overcome these problems by implementing ML in material data sets for synthesis, structure, and property predictions of MOFs. These predictions are fast, efficient, and accurate and do not require heavy computing. In this review, we discuss ML models used in MOF and their incorporation with artificial intelligence (AI) in structure and property predictions. The advantage of AI in this field would…

Silicon carbide, as a third-generation semiconductor material, plays a pivotal role in various advanced technological applications. Its exceptional stability under extreme conditions has garnered a significant amount of attention. These superior characteristics make silicon carbide an ideal candidate material for high-frequency, high-power electronic devices and applications in harsh environments. In particular, corrosion resistance in natural or artificially acidic and alkaline environments limits the practical application of many other materials. In fields such as chemical engineering, energy conversion, and environmental engineering, materials often face severe chemical erosion, necessitating materials with excellent chemical stability as foundational materials, carriers, or reaction media. Silicon carbide exhibits outstanding performance under these conditions, demonstrating significant resistance to corrosive substances such as hydrochloric acid, sulfuric acid, nitric acid, and alkaline substances such as potassium hydroxide and sodium hydroxide. Despite the well-known chemical…

MXene has attracted considerable attention for supercapacitor applications in the past decade owing to its exceptional electrochemical properties. Although major research interests are focused on composite-based MXene, doping engineering of MXene has recently emerged as a promising alternative. This work unveils the potential of doped MXene for supercapacitor applications with a critical perspective. Various doping engineering strategies and synthesis methods adopted are explicitly delineated. Detailed discussions on the optimization of lattice, functionalization, substitution, and interface modification are provided. Further, it sheds light on recent developments with the asssociated mechanism of doped MXene supercapacitors, followed by the associated challenges. Finally, a roadmap for further progress of doped MXene for the realization of advanced and high-performing energy storage systems has been described. We envision that this Perspective will open up new avenues for the further exploration of this domain.

The capture of carbon dioxide (CO 2 ) from fuel gases is a significant method to solve the global warming problem. Metal–organic frameworks (MOFs) are considered to be promising porous materials and have shown great potential for CO 2 adsorption and separation applications. However, the adsorption and diffusion mechanisms of CO 2 in functionalized MOFs from the perspective of binding energies are still not clear. Actually, the adsorption and diffusion mechanisms can be revealed more intuitively by the binding energies of CO 2 with the functionalized MOFs. In this work, a combination of molecular dynamics simulation and density functional theory calculation was performed to study CO 2 adsorption and diffusion mechanisms in five different functionalized isoreticular MOFs (IRMOF-1 through -5), considering the influence of functionalized linkers on the adsorption capacity of functionalized MOFs. The results show that the CO 2 uptake is determined by two elements: the binding energy and porosity of MOFs. The porosity of the MOFs plays a dominant role in IRMOF-5, resulting in the lowest…

Plastics with an inert carbon-carbon (C-C) backbone, such as polyethylene (PE), polypropylene (PP), polystyrene (PS), and polyvinyl chloride (PVC), are the most widely used types of plastic in human activities. However, many of these polymers were directly discarded in nature after use, and few were appropriately recycled. This not only threatens the natural environment but also leads to the waste of carbon resources. Conventional chemical recycling of these plastics, including pyrolysis and catalytic cracking, requires a high energy input due to the chemical inertness of C-C bonds and C-H bonds and leads to complex product distribution. In recent years, significant progress has been made in the development of catalysts and the introduction of small molecules as additional coreactants, which could potentially overcome these challenges. In this Review, we summarize and highlight catalytic strategies that address these issues in upcycling C-C backbone plastics with small molecules, particularly in heterogeneous catalysis. We believe that this review will inspire the development of…

Capsaicin, a chemical compound present in chili peppers, is widely acknowledged as the main contributor to the spicy and hot sensations encountered during consumption. Elevated levels of capsaicin can result in meals being excessively spicy, potentially leading to health issues, such as skin burning, irritation, increased heart rate and circulation, and discomfort in the gastrointestinal system and even inducing nausea or diarrhea. The level of spiciness that individuals can tolerate may vary, so what may be considered incredibly hot for one person could be mild for another. To ensure food safety, human healthcare, regulatory compliance, and quality control in spicy food products, capsaicin levels must be measured. For these purposes, a reliable and stable sensor is required to quantify the capsaicin level. To leverage the effect of zinc oxide (ZnO), herein, we demonstrated the one-step fabrication process of an electronic tongue (E-Tongue) based on an electrochemical biosensor for the determination of capsaicin. ZnO was electrodeposited on the indium tin oxide (ITO) surface. The…

Gas-insulated switchgear (GIS) equipment must be protected by detecting and eliminating the toxic SF 6 partial discharge decomposition components. This study employs first-principles calculations to thoroughly investigate the interaction between a Pd-adsorbed SiN 3 monolayer (Pd-SiN 3 ) and four typical SF 6 decomposition gases (H 2 S, SO 2, SOF 2, and SO 2 F 2 ). The study also investigates the associated geometric, electrical, and optical characteristics along with the sensing sensitivity and desorption efficiency. The ab initio molecular dynamics (AIMD) simulations demonstrated the favorable stability of the Pd-SiN 3 monolayer. Furthermore, the Pd-SiN 3 monolayer exhibited strong chemisorption behavior toward H 2 S, SO 2, SOF 2, and SO 2 F 2 gases because of the higher adsorption energies of −2.717, −2.917, −2.457, and −2.025 eV, respectively. Furthermore, significant changes occur in the electronic and optical characteristics of the Pd-SiN 3 monolayer following the adsorption of these gases, resulting in remarkable sensitivity of the Pd-SiN 3 monolayer in relation to electrical…

Porous heterogeneous adsorbents, those composed of multiple pore structures and surface chemical adsorption sites, can result in various gas or vapor adsorption isotherms, including five types of IUPAC adsorption isotherms and stepwise adsorption isotherms that have been difficult to model using a single adsorption equilibrium model. The limitation of the above equilibrium model further restricts the calculations of complex stepwise breakthrough curves. To bridge the adsorption data and adsorption process, it is important to first develop a simple model or method to describe these isotherms of various complex adsorption systems. In this work, assuming that the effect of the diffusion rate can be neglected under the static condition and the adsorption process is discontinuous, the number of adsorption isotherm inflection points can be used to represent the changed number of adsorption interactions. With the introduction of the polynomial structure, a series of empirical or semi-empirical polynomial adsorption models were developed. The N -site polynomial Langmuir–Freundlich equation…

Waste polystyrene contributes considerably to environmental pollution due to its persistent nature, prompting a widespread consensus on the urgent need for viable recycling solutions. Owing to the aromatic groups structure of polystyrene, hyper-cross-linked polymers can be synthesized through the Friedel-Crafts cross-linking reaction using Lewis acids as catalysts. In addition, hyper-cross-linked polystyrene and its carbonaceous counterparts can be used in several important applications, which helps in their efficient recycling. This review systematically explores methods for preparing multifunctional hyper-cross-linked polymers from waste polystyrene and their applications in sustainable recycling. We have comprehensively outlined various synthetic approaches for these polymers and investigated their physical and chemical properties. These multifunctional polymers not only exhibit structural flexibility but also demonstrate diversity in performance, making them suitable for various applications. Through a systematic examination of synthetic methods, we showcase the cutting-edge…

The advent of two-dimensional layered materials has bolstered the development of catalytic endeavors for energy conversion and storage. MXenes (transition metal carbides/nitrides) have already consolidated their candidature in the past decade due to their enhanced compositional and structural tunabilities through surface modifications. Perseverant research in engineering MXene based materials has led to the inception of MBenes (transition metal borides) as promising catalytic systems for energy-driven operations. Physicochemical superiorities of MBenes such as escalated conductivity and hydrophilicity, unique surface and geometrical domains, and higher stability and modulus of elasticity provide the reaction-friendly milieu to exploit these materials. Nevertheless, the research on MBenes is embryonic and requires the thorough realization of their scientific significance. Herein, we aim to discuss the advancements, challenges, and outlooks of MBenes with respect to their energy conversion HER, CO 2 RR, and NRR applications.

Water contamination is an increasing concern to mankind because of the increasing amount of pollutants in aquatic ecosystems. To purify the polluted water, various techniques have been used to remove hazardous components. Unfortunately, traditional cleanup techniques with a low uptake capacity are unable to achieve water purification. Metal-organic frameworks (MOFs) have recently shown potential in effective water pollutant isolation in terms of selectivity and adsorption capacity over traditional porous materials. The high surface area and versatile functionality of MOFs allow for the development of new adsorbents. The development of MOFs in a range of water treatments in the recent five years will be highlighted in this review, along with assessments of the adsorption performance relevant to the particular task. Moreover, the outlook on future opportunities for water purification using MOFs is also provided.

Developing sustainable energy solutions to safeguard the environment is a critical ongoing demand. Electrochemical water splitting (EWS) is a green approach to create effective and long-lasting electrocatalysts for the water oxidation process. Metal organic frameworks (MOFs) have become commonly utilized materials in recent years because of their distinguishing pore architectures, metal nodes easy accessibility, large specific surface areas, shape, and adaptable function. This review outlines the most significant developments in current work on developing improved MOFs for enhancing EWS. The benefits and drawbacks of MOFs are first discussed in this review. Then, some cutting-edge methods for successfully modifying MOFs are also highlighted. Recent progress on nickel (Ni) and iron (Fe) based MOFs have been critically discussed. Finally, a comprehensive analysis of the existing challenges and prospects for Ni- and Fe-based MOFs are summarized.

Superhydrophobic textiles with multifunctional characteristics are highly desired and have attracted tremendous research attention. This research employs a simple dip-coating method to obtain a fluorine-free silica-based superhydrophobic and superoleophilic cotton fabric. Pristine cotton fabric is coated with SiO 2 nanoparticles and octadecylamine. SiO 2 nanoparticles are anchored on the cotton fabric to increase surface roughness, and octadecyl amine lowers the surface energy, turning the hydrophilic cotton fabric into superhydrophobic. The designed cotton fabric exhibits a water contact angle of 159° and a sliding angle of 7°. The prepared cotton fabric is characterized by attenuated total reflectance-fourier transform infrared spectroscopy, X-ray diffraction, atomic force microscopy, scanning electron microscopy, and energy-dispersive X-ray spectroscopy. In addition, the coated fabric reveals excellent features, including mechanical and chemical stability, superhydrophobicity, superoleophilicity, and the self-cleaning ability. SiO 2 nanoparticles and octadecylamine-coated cotton…

It is well-established that interfaces play critical roles in biological and synthetic processes. Aside from significant practical applications, the most accessible and measurable quantity is interfacial tension, which represents a measure of the energy required to create or rejoin two surfaces. Owing to the fact that interfacial processes are critical in polymeric materials, this review outlines recent advances in dynamic interfacial processes involving physics and chemistry targeting self-healing. Entropic interfacial energies stored during damage participate in the recovery, and self-healing depends upon copolymer composition and monomer sequence, monomer molar ratios, molecular weight, and polymer dispersity. These properties ultimately impact chain flexibility, shape-memory recovery, and interfacial interactions. Self-healing is a localized process with global implications on mechanical and other properties. Selected examples driven by interfacial flow and shape memory effects are discussed in the context of covalent and supramolecular rebonding targeting self-healable…

High Resolution Image Download MS PowerPoint Slide We present an experimental study on detachment characteristics of hydrogen bubbles during electrolysis. Using a transparent (Pt or Ni) electrode enables us to directly observe the bubble contact line and bubble size. Based on these quantities we determine other parameters such as the contact angle and volume through solutions of the Young–Laplace equation. We observe bubbles without (“pinned bubbles”) and with (“spreading bubbles”) contact line spreading and find that the latter mode becomes more prevalent if the concentration of HClO 4 is ≥0.1 M. The departure radius for spreading bubbles is found to drastically exceed the value predicted by the well-known formula of W. Fritz [ Phys. Z. 1935, 36, 379–384] for this case. We show that this is related to the contact line hysteresis, which leads to pinning of the contact line after an initial spreading phase at the receding contact angle. The departure mode is then similar to a pinned bubble and occurs once the contact angle reaches the advancing contact angle of the surface. A…

Inorganic solar cells based on the binary-type metal chalcogenide semiconductor, particularly Sb 2 Se 3, have recently garnered significant interest due to their abundant and nontoxic natural elements, strong thermal stability, and favorable optoelectronic properties. Single-absorber solar cells using antimony selenide have been the most common choice to date but have shown only limited efficiency in converting sunlight into electricity. The primary aim of this research is to examine a device structure that demonstrates an enhanced efficiency. The study explores the potential of utilizing CZTGSe as a secondary absorber layer to enhance photovoltaic performance metrics. The basic solar cell structure studied is FTO/CdS/Sb 2 Se 3 /Cu 2 O/Au, which has a power conversion efficiency of 24.94%. By conducting simulations using SCAPS-1D, an in-depth analysis of the proposed dual-absorber structure (FTO/WS 2 /Sb 2 Se 3 /CZT 0.2 G 0.8 Se/Cu 2 O/Au) was carried out. Solar cell efficiency was enhanced through the adjustment of the Ge concentration in the secondary CZTGSe absorber with various…

The unclear understanding of the water diffusion behavior posts a big challenge to the manipulation of water absorption properties in epoxy resins. Herein, we investigated the water diffusion behavior and its relationship with molecule structures inside an epoxy resin mainly by the nonequilibrium molecular dynamics and experiments. It is found that at the initial rapid water absorption stage, bound water and free water both contribute, while at the later slow water absorption stage, free water plays a dominant role. The observed evolution of free water and bound water cannot be explained by the traditional Langmuir model. In addition, molecule polarity, free volume, and segment mobility can all influence the water diffusion process. Hence, the epoxy resin with low polarity and high molecular segment mobility is endowed with higher diffusion coefficients. The saturated water absorption content is almost dependent on the polarity. The understanding of how water diffuses and what decides the diffusion process is critical to the rational design of molecule structures for improving the…

The facile and cost-effective preparation of supercapacitor electrodes is significant for the application of this kind of electrochemical energy-storing module. In this work, we designed a feasible strategy to fabricate a binary active material onto a current collector in one step. A colloidal mixture of graphene oxide and pyrrole layered on a carbon cloth could undergo a redox reaction through a mild hydrothermal process to yield a reduced graphene oxide/polypyrrole hydrogel film anchored onto the carbon cloth. The integrated electrode with the porous graphene/polypyrrole active material could be directly utilized as a freestanding working electrode for electrochemical measurements and the assembly of supercapacitor devices. The as-prepared electrode could achieve a high capacitance of 1221 mF cm –2 at 1 mA cm –2 (531 F g –1 ) with satisfactory cycling stability. The constructed symmetric supercapacitor with two optimal electrodes could provide an energy density of 70.4 μWh cm –2 (15.3 Wh kg –1 ). This work offers a feasible pathway toward the integration of graphene/conducting…

Bacteria have evolved over 3 billion years, shaping our intrinsic and symbiotic coexistence with these single-celled organisms. With rising populations of drug-resistant strains, the search for novel antimicrobials is an ongoing area of research. Advances in high-performance computing platforms have led to a variety of molecular dynamics simulation strategies to study the interactions of antimicrobial molecules with different compartments of the bacterial cell envelope of both Gram-positive and Gram-negative species. In this review, we begin with a detailed description of the structural aspects of the bacterial cell envelope. Simulations concerned with the transport and associated free energy of small molecules and ions through the outer membrane, peptidoglycan, inner membrane and outer membrane porins are discussed. Since surfactants are widely used as antimicrobials, a section is devoted to the interactions of surfactants with the cell wall and inner membranes. The review ends with a discussion on antimicrobial peptides and the insights gained from the molecular simulations on the…

Carbon nanomaterials (graphene, carbon nanotubes, and graphene oxide) have potential applications for optoelectronics, thanks to their superior electronic and optical characteristics. The remarkable stability of carbon-based perovskite solar cells (PSCs) has attracted significant attention. Herein, a fluorine-doped carbon nanotube (F-CNT) is incorporated into the PSCs as a hole-transporting layer (HTL) in between methylammonium lead iodide (MAPbI 3 ) and the rear electrode to develop an effective MAPbI 3 /HTL interface. The F-CNT bridges both the MAPbI 3 film and the Au electrode and promotes photocarrier extraction and transportation between the two layers. The article presents a simulation-driven optimization approach for the development of efficient CNT-based PSCs. Many factors, such as the total defect density of the perovskite, the shallow acceptor density of the F-CNTs film thickness, the perovskite thickness, parasitic resistances, and temperature, have been studied using SCAPS-1D simulations. Utilizing the photovoltaic software SCAPS-1D, we simulated defect states and…

The air-water interface is a highly prevalent phase boundary impacting many natural and artificial processes. The significance of this interface arises from the unique properties of water molecules within the interfacial region, with a crucial parameter being the thickness of its structural anisotropy, or "healing depth". This quantity has been extensively assessed by various simulations which have converged to a prediction of a remarkably short length of ∼6 Å. Despite the absence of any direct experimental measurement of this quantity, this predicted value has surprisingly become widely accepted as fact. Using an advancement in nonlinear vibrational spectroscopy, we provide the first measurement of this thickness and, indeed, find it to be ∼6-8 Å, finally confirming the prior predictions. Lastly, by combining the experimental results with depth-dependent second-order spectra calculated from ab initio parametrized molecular dynamics simulations, which are also in excellent agreement with this experimental result, we shed light on this surprisingly short correlation length of…

Graphene oxide (GO) exhibits a strong adsorption capacity for the removal of heavy metal ions from liquids, making it a topic of increasing interest among researchers. However, a significant challenge persists in the preparation of graphene oxide-based adsorbents that possess both high structural stability and excellent adsorption capacity. In this paper, a green and environmentally friendly ternary composite aerogel based on graphene was successfully synthesized. The adsorption capacity of graphene oxide was enhanced through diethylenetriaminepentaacetic acid modification, while the incorporation of composite carboxymethyl cellulose improved the structural stability of the composite aerogel in liquid. The composite aerogel demonstrates robust interactions between its components and features a multiscale porous structure. Adsorption tests conducted with Pb(II) revealed that the GO/DTPA/CMC (GDC) composite aerogel exhibits a favorable adsorption capacity. The study of adsorption kinetics and isotherms indicated that the adsorption process follows the quasi-secondary adsorption model…

This study investigates the impact of atomic defects, such as oxygen vacancies and Ce 3+ ions, on cerium oxide (ceria) surfaces during chemical mechanical polishing (CMP) for silica glass finishing. Using density functional theory (DFT) and reactive molecular dynamics simulations, the interaction of orthosilicic molecules and silica glass with dry and wet ceria surfaces is explored. Defects alter the surface reactivity, leading to the dissociation of orthosilicic acid on oxygen vacancies, forming a strong Si–O–Ce bond. Hydroxylated surfaces exhibit easier oxygen vacancy formation and thermodynamically favored substitution of hydroxyl groups with orthosilicic acid. A new ReaxFF library for silica/ceria interfaces with defects is validated using DFT outcomes. Reactive MD simulations demonstrate that ceria surfaces with 30% Ce 3+ ions on (111) planes exhibit higher polishing efficiency, attributed to increased Si–O–Ce bond formation. The simultaneous presence of oxygen vacancies and various acidic and basic sites on ceria surfaces enhances the polishing efficiency, involving acid–base…

This perspective article summarizes recent advancements in extrusion-based 3D printing of continuous fiber-reinforced polymers (CFRPs). It focuses on manufacturing techniques and computational design methodologies. While fused deposition modeling has been the primary method for printing thermoplastic CFRPs, recent innovations have enabled the printing of thermoset CFRPs using direct ink writing or similar techniques. These printing processes are also integrated with robotic arms to dramatically enhance manufacturing capabilities. Additionally, there has been notable progress in enhancing computational design methodologies to simultaneously optimize fiber distribution and topology of 3D printed CFRPs. The article also discusses future directions aimed at improving mechanical properties, scalability, multifunctionality, and predictability in CFRP 3D printing, which offer valuable perspectives for the development of this transformative manufacturing approach.

High Resolution Image Download MS PowerPoint Slide Dual functional materials (DFMs) are a promising approach to increase the energy efficiency of carbon capture and utilization by combining both steps into a single unit operation. In this Perspective, we analyze the challenges and opportunities of integrated carbon capture and utilization (ICCU) via a thermally driven process. We identify three key areas that will facilitate research progress toward industrially viable solutions: (1) selecting appropriate DFM operating conditions; (2) designing and characterizing interfacial site cooperativity for CO 2 adsorption and hydrogenation; and (3) establishing standards for rigorous and comprehensive data reporting.

Adsorption has rapidly evolved in recent decades and is an established separation technology extensively practiced in gas separation industries and others. However, rigorous thermodynamic modeling of multicomponent adsorption equilibrium remains elusive, and industrial practitioners rely heavily on expensive and time-consuming trial-and-error pilot studies to develop adsorption units. This article highlights the need for rigorous adsorption thermodynamic models and the limitations and deficiencies of existing models such as the extended Langmuir isotherm, dual-process Langmuir isotherm, and adsorbed solution theory. It further presents a series of recent advances in the generalization of the classical Langmuir isotherm of single-component adsorption by deriving an activity coefficient model to account for the adsorbed phase adsorbate-adsorbent interactions, substituting adsorbed phase adsorbate and vacant site concentrations with activities, and extending to multicomponent competitive adsorption equilibrium, both monolayer and multilayer. Requiring a minimum set of physically…

Regression analysis is a powerful tool in adsorption studies. Researchers often favor linear regression for its simplicity when fitting isotherm models, such as the Langmuir equation. Validating regression assumptions is crucial to ensure that the model accurately represents the data and allows appropriate inferences. This study provides a detailed examination of assumption checking in the context of adsorption studies while simultaneously evaluating the robustness of linear regression methods for fitting the Langmuir equation to isotherm data from 2,4-dichlorophenol (DCP) adsorption onto various biomass-based adsorbents and activated carbon. Different linearized Langmuir equations (Hanes-Woolf, Lineweaver-Burk, Eadie-Hofstee, and Scatchard) were compared to nonlinear regression, and each method was validated by rigorous residual checking. This included visual plots of residuals as well as statistical tests, including the Durbin-Watson test for autocorrelation (independence), the Shapiro-Wilk test for normality, and the White test for homoscedasticity. Key findings indicate that the…

Fabrication of codoped photocatalysts is a developing area of research. Herein, we explore the visible light photocatalytic properties of Cu, Zn codoped BiVO 4 particles. Doping lower valent cations (Cu and Zn) makes the BiVO 4 surface more acidic and enables us to target the basic crystal violet (CV) dye. The adopted hydrothermal protocol of synthesis results in the formation of Cu–Zn codoped monoclinic BiVO 4 particles. Undoped monoclinic BiVO 4, prepared by the same protocol, showed significant formation of oxygen vacancies. XPS analyses confirm the coexistence of Cu 2+ /Cu + and Zn 2+ dopants. Increased dopant percentage reduced oxygen vacancies. XRD indicates that Cu 2+ /Cu + or Zn 2+ dopants generally substitute Bi 3+ in BiVO 4 . All photocatalysis activities for CV degradation are reported under near-neutral pH conditions. A typical codoped BiVO 4 photocatalyst with 1% Zn and 2% Cu demonstrated the best CV degradation photocatalytic activity. The activity of this Zn, Cu codoped photocatalyst is better than that of pure, Zn-doped, and Cu-doped BiVO 4 samples. Active species…

Hydrophobic sponges have attracted significant interest in oil spills and water-oil separation as potential absorption materials due to their desirable absorptivity, selectivity, and elasticity. In this paper, a hydrophilic melamine sponge (MS) is transferred into a superhydrophobic sponge via polydimethylsiloxane (PDMS) modification followed by in situ growth of fluorine-functionalized covalent organic framework (denoted as TFA-COF) nanoparticles. Therefore, the PDMS@TFA-COF@MS sponge was successfully prepared for efficient oil-water separation. The resultant PDMS@TFA-COF@MS exhibits superhydrophobic properties with a water contact angle of 156.7°. The superhydrophobic sponge has selectivity adsorption for different organic solvents and oils from water as well as oil-water separation efficiency (96% after 30 cycles) and oil absorption capacity (12 646% after 30 cycles). Meanwhile, the PDMS@TFA-COF@MS sponge exhibits strong thermal stability and flame retardancy in addition to having exceptional resistance to chemical corrosion in acidic, alkaline, and salt solutions. Moreover, the…

Phosphate pollution is a very challenging problem for the water environment. Phosphate mixed with water in various ways causes eutrophication. To sustain life in aquatic systems, phosphate ions must be cleaned. Therefore, it is very important to remove phosphate in wastewater. Here, an adsorption method has been tried for the removal of phosphate. MOF-76 (Ce), a cerium-based metal–organic framework, was synthesized by a hydrothermal method. Since metal oxides are known to be successful in phosphate adsorption, CeO 2 nanoparticles were also obtained by pyrolysis of this MOF structure. The phosphate adsorption efficiencies of both adsorbents were compared. The characterization methods (SEM, FTIR, XRD, and TGA) were applied to adsorbents. The kinetic, isotherm, and thermodynamics studies were applied to experimental results. At 298 K, the adsorption capacity of MOF-76 (Ce) is higher than that of CeO 2, according to Langmuir isotherm q m values. The q m values are 72.97 and 55.71 mg/g, respectively. Both adsorbents follow the pseudo second-order kinetic model. It has been found that…

In this study, researchers developed a novel composite material called NH 2 -MIL-53-Al/PAN, which consists of metal–organic frameworks (MOFs) grown on electrospun PAN nanofibers (NFs). The successful formation of the composite was confirmed by X-ray diffraction (XRD) and Fourier transform infrared (FTIR), and the hydrophilicity of NH 2 -MIL-53-Al/PAN was demonstrated by the water contact angle (WCA). Batch experiments were conducted to investigate the adsorption performance of Co(II) under different conditions. The maximum adsorption capacity reached 58.72 mg/g, and almost 95% of the adsorption was achieved within the first 6 h. The adsorption process was found to be spontaneous and endothermic and followed the pseudo-second-order kinetics and Langmuir models. Chemisorption and molecular layer adsorption are the main mechanisms of adsorption, and X-ray photoelectron spectroscopy (XPS) analysis further reveals that the interaction between the adsorbent and cobalt is a coordination interaction. In this study, NH 2 -MIL-53-Al was grown in situ on PAN to ensure effective loading of MOFs…

Surface tension, conductivity, and dynamic light scattering (DLS) measurements were used to examine the surface and bulk solution behaviors of three members of the PFAS family, perfluorooctanoic acid (PFOA), perfluorobutanesulfonic acid (PFBS), and the potassium salt of perfluorooctanesulfonic acid (PFOS). Measurements were carried out in solutions having variable (acidic) pH and in solutions buffered to pH = 8.0. Surface tension data show traditional soluble surfactant behavior, and results illustrate that PFOA, PFBS, and PFOS surface activity depends sensitively on solution phase pH. The tightly packed monolayers formed by PFOA in mildly acidic solutions imply that the surface pH of PFOA solutions is several units lower than bulk. Results from conductivity experiments generally show increasing conductivity with increasing bulk solution surfactant concentration. In pH = 8.0 solutions, changes in conductivity slope with surfactant concentration suggest the onset of micelle formation at concentrations <1 mM, markedly lower than reported in literature. In general, apparent critical…

High Resolution Image Download MS PowerPoint Slide NiMoO 4 was grown on carbon paper (CP) by a hydrothermal method. A rapid and high-temperature atmospheric-pressure plasma jet (APPJ) process was used to generate more oxygen-deficient NiMoO 4 on the CP surface to serve as an electrode material for the oxygen evolution reaction (OER). After 60 s of APPJ treatment, the overpotential of the electrode at 100 mA/cm 2 decreased to 790 mV and that at 10 mA/cm 2 decreased to 368 mV. Additionally, the charge transfer resistance decreased from 2.8 to 1.2 Ω, indicating that APPJ treatment effectively reduced the electrode overpotential and impedance. The effect of NiMoO 4 /CP/APPJ-60 s on the anion exchange membrane water electrolysis (AEMWE) system was also tested. At a system temperature of 70 °C and current density of 100 mA/cm 2, the energy efficiency reached 95.1%, and the specific energy consumption decreased from 4.02 to 3.83 kWh/m 3 . These results demonstrate that the APPJ-treated NiMoO 4 /CP electrode can effectively enhance the OER performance in water electrolysis and improve the…

Herein, the electrochemical sensing efficacy of carboxylic acid functionalized multiwalled carbon nanotubes (C-MWCNT) intertwined with coexisting phases of gadolinium monosulfide (GdS) and gadolinium oxide (Gd 2 O 3 ) nanosheets is explored for the first time. The nanocomposite demonstrated splendid specificity for nonenzymatic electrochemical detection of uric acid (UA) in biological samples. It was synthesized using the coprecipitation method and thoroughly characterized. The presence of functional groups and disorder in the as-synthesized nanocomposite are confirmed using Fourier transform infrared spectroscopy and Raman spectroscopy. Furthermore, field emission scanning electron microscopy, high-resolution transmission electron microscope, X-ray powder diffraction, and X-ray photoelectron spectroscopy provides a clear understanding of the morphology, coexisting phases, and elemental composition of the as-synthesized nanocomposites. The differential pulse voltammetry technique was utilized to elaborate the electrochemical sensing of UA using a GdS-Gd 2 O 3 /C-MWCNT modified…

A green and economical methodology to fabricate carbon-based materials with suitable pore size distributions is needed to achieve rapid electrolyte diffusion and improve the performance of supercapacitors. Here, a method combining in situ templates with self-activation and self-doping is proposed. By variation of the molar ratio of magnesium folate and potassium folate, the pore size distribution was effectively adjusted. The optimal carbon materials (K x ) have a high specific surface area (1021–1676 m 2 g –1 ) and hierarchical pore structure, which significantly promotes its excellent capacitive properties. Notably, K2 shows an excellent mass specific capacitance of 233 F g –1 at 0.1 A g –1 . It still retained 113 F g –1 at 55 A g –1 . The assembled symmetric supercapacitor exhibited an outstanding cyclic stability. It maintains 100% capacitance after 100 000 cycles at 10 A g –1 . The symmetric supercapacitor demonstrated a maximum power density of 99.8 kW kg –1 . This study focuses on the preparation of layered pore structures to provide insights into the sustainable design of…

Depression is a debilitating mental illness that severely threatens millions of individuals and public health. Because of the multifactorial etiologies, there is currently no cure for depression; thus, it is urgently imperative to find alternative antidepressants and strategies. Growing evidence underscores the prominent role of oxidative stress as key pathological hallmarks of depression, making oxidative stress a potential therapeutic target. In this study, we report a N-doped carbon dot nanozyme (CDzyme) with excellent antioxidant capacity for treating depression by remodeling redox homeostasis and gut microbiota. The CDzymes prepared via microwave-assisted fast polymerization of histidine and glucose exhibit superior biocompatibility. Benefiting from the unique structure, CDzymes can provide abundant electrons, hydrogen atoms, and protons for reducing reactions, as well as catalytic sites to mimic redox enzymes. These mechanisms collaborating endow CDzymes with broad-spectrum antioxidant capacity to scavenge reactive oxygen and nitrogen species ( • OH, O 2 –•, H 2 O 2, ONOO – ),…

Laser-assisted electrochemical machining (ECM) is an ideal manufacturing method for Inconel 718 (IN718) because of the method’s high efficiency and good surface quality, and the basis for and key to laser-assisted ECM is its anodic electrochemical dissolution behavior. In this study, IN718 in a 10 wt % NaNO 3 solution was subjected to innovative electrochemical testing and laser-assisted ECM experiments to investigate its corrosion properties and the passive film characteristics formed on its surface. The passivation-related behaviors and structures of the passive film were investigated based on open-circuit potentials, dynamic polarization, potentiostatic polarization, and electrochemical impedance spectroscopy. It was found that there was obvious active–passive–transpassive transition behavior, and the structure of the passive film in laser-assisted ECM exhibited pores and defects, resulting in weak corrosion resistance, compared with IN718 under ECM without laser irradiation. The chemical composition of the passive film was obtained by X-ray photoelectron spectroscopy. The…

Zwitterionic coatings provide a promising antifouling strategy against biofouling adhesion. Quaternary ammonium cationic polymers can effectively kill bacteria on the surface, owing to their positive charges. This strategy can avoid the release of toxic biocides, which is highly desirable for constructing coatings for biomedical devices. The present work aims to develop a facile method by covalently grafting zwitterionic and cationic copolymers containing aldehydes to the remaining amine groups of self-polymerized dopamine. Reversible addition–fragmentation chain transfer polymerization was used to copolymerize either zwitterionic 2-methacryloyloxyethyl phosphorylcholine monomer (MPC) or cationic 2-(methacryloyloxy)ethyl trimethylammonium monomer (META) with 4-formyl phenyl methacrylate monomer (FPMA), and the formed copolymers poly(MPC- st -FPMA) and poly(META- st -FPMA) are denoted as MPF and MTF, respectively. MPF and MTF copolymers were then covalently grafted onto the amino groups of polydopamine-coated surfaces. PDA/MPF/MTF-coated surfaces exhibited antibacterial and…

Wastewater pollutants are a major threat to natural resources, with antibiotics and heavy metals being common water contaminants. By harnessing clean, renewable solar energy, photocatalysis facilitates the synergistic removal of heavy metals and antibiotics. In this paper, MXene was both a template and raw material, and MXene-derived oxide (TiO 2 ) and SnIn 4 S 8 Z-scheme composite materials were synthesized and characterized. The synergistic mode of photocatalytic reduction and oxidation leads to the enhanced utilization of e – /h + pairs. The TiO 2 /SnIn 4 S 8 exhibited a higher photocatalytic capacity for the simultaneous removal of tetracycline (TC) (20 mg·L –1 ) and Cr(VI) (15 mg·L –1 ). The main active substances of TC degradation and Cr(VI) reduction were identified via free radical scavengers and electron paramagnetic resonance (EPR). Additionally, the potential photocatalytic degradation route of TC was thoroughly elucidated through liquid chromatography–mass spectrometry (LC-MS).

This study presents the synthesis and characterization of a novel phosphotungstic acid-functionalized hercynite@SiO 2 magnetic core–shell through a three-step procedure. The characterization involved various analyses including Fourier-transform infrared spectroscopy, P-XRD, TGA-DSC, EDAX, inductively coupled plasma optical emission spectroscopy, elemental mapping, scanning electron microscopy, transmission electron microscopy, and value stream mapping. The catalytic performance of the hercynite@SiO 2 –PTA nanomagnetic composite was examined in the esterification of chloroacetic acid. Results indicate that the developed procedure enables the production of chloroacetic acid esters using a wide range of primary, secondary, and tertiary aliphatic and aromatic alcohols with good to excellent yields and high selectivity. The significance of this work lies in its straightforward synthesis method, minimal time requirement, reduced utilization of hazardous chemicals, and cost-effectiveness. Additionally, the catalyst exhibited magnetic recyclability for up to five cycles with negligible loss…

Adsorption–desorption performance, electronic properties, and sensitivity of O-defective g-ZnO (ODZO) gas sensors for volatile organic compounds (VOCs) are calculated using density functional theory and nonequilibrium Green’s formalism. The VOCs are CH 2 O, CH 4, C 2 H 4 O, CH 4 O, and C 2 H 6 . The intrinsic g-ZnO (IZO) and ODZO exhibit strong adsorption capabilities for C 2 H 4 O and CH 4 O. The IZO (0.118 e) and ODZO (0.059 e), which act as electron donors, exhibit the highest charge transfer to CH 2 O, indicating a strong interaction. The VOCs adsorption on the IZO and ODZO systems maintain nonmagnetic semiconductor characteristics. Additionally, the introduction of an O-defect causes the adsorption energy and charge transfer amount of ODZO to show an overall decrease, indicating better desorption ability. Notably, the sensitivity results show that the ODZO gas sensors exhibit high sensitivity to CH 2 O (39.3%), C 2 H 4 O (29.0%), and CH 4 O (19.6%) at a voltage of 2.6 V, consistent with the adsorption–desorption performance and electronic properties.

High Resolution Image Download MS PowerPoint Slide A fatty acid imidazoline-based inhibitor was synthesized via a facile solvent-free synthesis method between tall oil fatty acid (TOFA) and diethylenetriamine (DETA) under atmospheric conditions with a short reaction time. The as-synthesized imidazoline (S-Imd) acted as an effective inhibitor for reducing or preventing corrosion of carbon steel pipelines at both bottom of the line (BOL) and top of the line (TOL) positions under simulated conditions of a gas pipeline in a CO 2 -saturated environment. The inhibition efficacy was examined by both weight loss and electrochemical measurements, such as the electrochemical impedance spectrum (EIS), potentiodynamic polarization (PDP), and linear polarization resistance (LPR). The results revealed that the S-Imd, 2-(8-heptadecenyl)-2-imidazoline-1-ethanamin, at 300 ppm exhibited a superior inhibition efficiency of up to 91.6 and 89.9% for BOL and TOL corrosion tests, respectively. The surface morphology of the carbon steel test specimens was also examined using scanning electron microscopy…

High Resolution Image Download MS PowerPoint Slide In recent years, organic–inorganic hybrid perovskite materials have become one of the most promising materials in the new generation of solar cells. These perovskites can provide excellent photoelectric properties after a simple fabrication process. Although perovskite solar cells have achieved high power conversion efficiency, instability concerns regarding material exposure to heat, moisture, air, and UV light present hindrances to commercialization. In this study, three kinds of perovskites (MAPbI 3, MAPbI 3– x Br x, and MAPbI 3– x Cl x ) were used to investigate the crystal stability upon exposure to heat and UV light. SEM, XRD, and FTIR were used to observe the surface morphology, crystal structure, and functional groups of the perovskite thin films. XPS was used to examine the surface composition and chemical state of the perovskite thin films under different conditions. Among these three types of perovskites, it was found that the MAPbI 3– x Br x crystal demonstrated the best stability. ToF-SIMS was used to confirm the…

The oxygen evolution reaction (OER), a crucial semireaction in water electrolysis and rechargeable metal–air batteries, is vital for carbon neutrality. Hindered by a slow proton-coupled electron transfer, an efficient catalyst activating the formation of an O–H bond is essential. Here, we proposed a straightforward one-step hydrothermal procedure for fabricating PO 4 3– -modified NiFe layered double-hydroxide (NiFe LDH) catalysts and investigated the role of PO 4 3– anions in enhancing OER. Phosphate amounts can efficiently regulate LDH morphology, crystallinity, composition, and electronic configuration. The optimized sample showed a low overpotential of 267 mV at 10 mA cm –2 . Density functional theory calculations revealed that intercalated and surface-adsorbed PO 4 3– anions in NiFe LDH reduced the Gibbs free energy in the rate-determining step of *OOH formation, balancing oxygen-containing intermediate adsorption/dissociation and promoting the OER. Intercalated phosphate ions accelerated precatalyst dehydrogenation kinetics, leading to a rapid reconstruction into active NiFe…

Rubidium (Rb) and cesium (Cs) have important applications in highly technical fields. Salt lakes contain huge reserves of Rb and Cs with industrial significance, which can be utilized after extraction. In this study, a composite magnetic adsorbent (Fe 3 O 4 @ZIF-8@AMP, AMP = ammonium phosphomolybdate) was prepared and its adsorption properties for Rb + and Cs + were studied in simulated and practical brine. The structure of the adsorbent was characterized by SEM, XRD, N 2 adsorption–desorption, FT-IR, and vibrating sample magnetometer (VSM). The adsorbent had good adsorption affinity for Rb + and Cs + . The Langmuir model and pseudo-second-order dynamics described the adsorbing isotherm and kinetic dates, respectively. The adsorption capacity and adsorption rate of Fe 3 O 4 @ZIF-8@AMP were increased by 1.86- and 2.5-fold compared with those of powdered crystal AMP, owing to the large specific surface area and high dispersibility of the adsorbent in the solution. The adsorbent was rapidly separated from the solution within 17 s using an applied magnetic field owing to the good…

A high yield of environmentally friendly N,S-codoped (N,S-CDs) and N-doping carbon points (N-CDs) carbon dots was achieved through a biochemical oxidation reaction at room temperature in this study. Acetaldehyde, sodium hydroxide, benzotriazole (BTA), and 2-mercaptobenzimidazole (MB) with a similar structure were used as raw materials. The microstructure and properties of the corrosion inhibitor for Q235 steel were evaluated by various experiments. The results demonstrated enhanced corrosion inhibition rates of the N,S-CDs compared to the N-CDs using electrochemical tests (93.83% vs 77.65%) and weight loss experiments (96.35% vs 91.65%) at 50 mg/L, respectively, compared to the blank material, indicating that N,S codoping can significantly improve the corrosion inhibition effect of carbon dots. The significant improvements were attributed to the formation of dense adsorption films and the hydrophobic properties of N and S-CDs nanoparticles on the steel surface, leading to an effective barrier against corrosion. The findings from this study provide important experimental data for…

Large-scale underground hydrogen storage (UHS) plays a vital role in energy transition. H 2 -brine interfacial tension (IFT) is a crucial parameter in structural trapping in underground geological locations and gas–water two-phase flow in subsurface porous media. On the other hand, cushion gas, such as CO 2, is often co-injected with H 2 to retain reservoir pressure. Therefore, it is imperative to accurately predict the (H 2 + CO 2 )-water/brine IFT under UHS conditions. While there have been a number of experimental measurements on H 2 -water/brine and (H 2 + CO 2 )-water/brine IFT, an accurate and efficient (H 2 + CO 2 )-water/brine IFT model under UHS conditions is still lacking. In this work, we use molecular dynamics (MD) simulations to generate an extensive (H 2 + CO 2 )-water/brine IFT databank (840 data points) over a wide range of temperature (from 298 to 373 K), pressure (from 50 to 400 bar), gas composition, and brine salinity (up to 3.15 mol/kg) for typical UHS conditions, which is used to develop an accurate and efficient machine learning (ML)-based IFT equation. Our…

Coupling heterostructures to synergistically improve the light adsorption and promote the charge carrier separation has been regarded as an operative approach to advance the photocatalytic performances. However, it is still challenging to construct heterostructures with appropriate optical properties and interfacial energy structures at the same time. In this work, a Z-scheme g-C 3 N 4 /rGO/MoS 2 ternary composite photocatalyst is successfully synthesized via an effective hydrothermal method. The as-synthesized g-C 3 N 4 /rGO/MoS 2 composite photocatalyst exhibited significant improvement for visible light absorption and boosted the separation efficiency of photoinduced electron–hole pairs. The g-C 3 N 4 /rGO/MoS 2 system exhibited optimum visible-light-induced photocatalytic activity in hydrogen (H 2 ) from water splitting and degrading pollutant rhodamin B (RhB), which is 22 times and 5 times higher than that of pure g-C 3 N 4, respectively. The excellent photocatalytic activities are attributed to the synergetic effects of coupling rGO, g-C 3 N 4, and MoS 2 ternary structures to…

This study investigates the stability and structure of oil-in-water emulsions stabilized by pea protein. Of the wide range of emulsion compositions explored, a region of stability at a minimum of 5% w/v pea protein and 30-50% v/v oil was determined. This pea protein concentration is more than what is needed to form a layer covering the interface. X-ray scattering revealed a thick, dense protein layer at the interface as well as hydrated protein dispersed in the continuous phase. Shear-thinning behavior was observed, and the high viscosity in combination with the thick protein layer at the interface creates a good stability against creaming and coalescence. Emulsions in a pH range from acidic to neutral were studied, and the overall stability was observed to be broadly similar independently of pH. Size measurements revealed polydisperse protein particles. The emulsion droplets are also very polydisperse. Apart from understanding pea protein-stabilized emulsions in particular, insights are gained about protein stabilization in general. Knowledge of the location and the role of the…

Herein, we present a highly efficient dual-functionalized acid–base nanocatalyst, denoted as Fe 3 O 4 @GLYMO-HEPES, featuring sulfuric acid and tertiary amines as its dual functional components. This catalyst is synthesized through the immobilization of 4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid (HEPES) as the source of these functionalities onto magnetite (Fe 3 O 4 ) using 3-glycidoxypropyltriethoxysilane (GLYMO) as a linker. Characterization studies confirm the integrity of the Fe 3 O 4 core, with the GLYMO-HEPES coating exhibiting no phase changes. Furthermore, Fe 3 O 4 @GLYMO-HEPES nanoparticles demonstrate a uniform size distribution without aggregation. Notably, the catalyst exhibits remarkable stability up to 200 °C and possesses a saturation magnetization value of 31.5 emu/g, facilitating easy recovery via magnetic separation. These findings underscore the potential of Fe 3 O 4 @GLYMO-HEPES as a versatile and recyclable nanocatalyst for various applications. Its catalytic ability was evaluated in the synthesis of various pyrano[2,3- c ]pyrazoles and 2-amino-3-cyano-4…

Low adhesion of liquids on solid surfaces can be achieved with protrusions that minimize the contact area between the liquid and the solid. The wetting state where an air cushion forms under the drop is known as the Cassie-Baxter state. Surfaces where liquids form macroscopic contact angles above 150° are called superhydrophobic and superhygrophobic, if we refer to water or any liquid, respectively. The Cassie state is desirable for applications, but it is usually unstable compared to the Wenzel state, where the drop is in direct contact with the rough surface. The Cassie-to-Wenzel transition can be triggered by an increase in pressure and vibrations, but the inverse Wenzel-to-Cassie is much more difficult to observe. Here, we examine under what conditions the Wenzel-to-Cassie transition is triggered when the microscopic contact angle changes abruptly. For this, we applied a lubricant of low surface tension around drops that were in the Wenzel state on microstructured surfaces. The increase of the microscopic contact angle lifted the drop from the rough surface, when the pillar…

High Resolution Image Download MS PowerPoint Slide In the analysis of electrocatalysis mechanisms and the design of catalysts, the effect of electrochemistry-induced surface coverage is a critical consideration that should not be overlooked. The surface Pourbaix diagram emerges as a fundamental tool in this context, providing essential insights into the surface coverage of adsorbates generated via electrochemical potential-driven water activation. A classic surface Pourbaix diagram considers the pH effects by correcting the free energy of H + ions by the concentration-dependent term: − k B T ln(10) × pH, which is independent of the reversible hydrogen electrode (RHE) scale. However, this is sometimes inconsistent with the experimentally observed potential-dependent surface coverage at an RHE scale, especially under high-pH conditions. Here, we derived the pH-dependent surface Pourbaix diagram at an RHE scale by considering the energetics computed by density functional theory with the Bayesian Error Estimation Functional with van der Waals corrections (BEEF-vdW), the electric field…

In this study, the wettability of a kerogen surface, a key component of shale reservoirs, is investigated by using molecular dynamics simulations. Specifically, we examined the impact of droplet size and morphology as well as surface roughness on the water contact angles. The findings highlighted that the contact angle dependency on the droplet size intensifies with increased rigidity of the surface. Conversely, as the surface becomes more flexible and rougher, it gains hydrophilicity. The higher hydrophilicity stems from the ability of water molecules to penetrate the kerogen corrugations and form more hydrogen bonds with heteroatoms, particularly oxygen. Notably, the contact angle of kerogen hovers between 65 and 75°, thereby crossing the transition from an underoil hydrophilic to an underoil hydrophobic state. Consequently, minor alterations in the kerogen nanostructure can dramatically alter the wetting preference between water and oil. This insight is of paramount significance for refining strategies in managing fluid interactions in shale reservoirs such as geological carbon…

For over two decades, polymer brushes have found wide applications in industry and scientific research. Now, polymer brush research has been a significant research focus in the community of polymer science. In this review paper, we give an introduction to the synthesis, self-assembly, and applications of one-dimensional (1D) polymer brushes on polymer backbones, two-dimensional (2D) polymer brushes on flat surfaces, and three-dimensional (3D) polymer brushes on spherical particles. Examples of the synthesis of polymer brushes on different substrates are provided. Studies on the formation of the surface nanostructures on solid surfaces are also reviewed in this article. Multicomponent polymer brushes on solid surfaces are able to self-assemble into surface micelles (s-micelles). If the s-micelles are linked to the substrates through cleavable linkages, the s-micelles can be cleaved from the substrates, and the cleaved s-micelles are able to self-assemble into hierarchical structures. The formation of the surface nanostructures by coassembly of polymer brushes and "free" polymer…

) as a support to immobilize the lipase Eversa Transform 2.0 (ET 2.0) to obtain an active and stable biocatalyst, easily recoverable from the reaction medium for applications in the production of biodiesel. Biodiesel was an alternative fuel composed mainly of fatty acid esters with strong transesterification and esterification capabilities. The study focused on the esterification of oleic acid with ethanol to synthesize ethyl oleate. Magnetic nanoparticles were prepared by coprecipitation, then activated with glutaraldehyde and functionalized with γ-aminopropyltriethoxysilane (APTES). The optimal conditions for immobilizing ET 2.0 were pH 10, 25 mM sodium carbonate buffer, an enzymatic load of 200 U/g, and 1 h of contact time, obtaining 78% yield and enzymatic activity of 205.9 U/g. Postimmobilization evaluation showed that the immobilized enzyme performed better than its free form. Kinetic studies were conducted under these optimized conditions (2-96 h at 150 rpm and 37 °C). The biocatalyst was tested for the synthesis of ethyl oleate using oleic acid as the substrate and ethanol,…

Physical adsorption is one of the most widely used techniques to characterize porous materials because it is reliable and able to assess micro- and mesopores within one approach. Challenges and open questions persist in characterizing disordered and hierarchically structured porous materials. This study introduces a pore network model aimed at enhancing the textural characterization of nanoporous materials. The model, based on percolation theory on a finite-sized Bethe lattice, includes all mechanisms known to contribute to adsorption hysteresis in mesoporous pore networks. The model accounts for delayed and initiated condensation during adsorption as well as equilibrium evaporation, pore blocking, and cavitation during desorption. Coupled with dedicated nonlocal-density functional theory kernels, the proposed method provides a unified framework for modeling the entire experimental adsorption-desorption isotherm, including desorption hysteresis scans. The applicability of the method is demonstrated on a selected set of nanoporous silica materials exhibiting distinct types of…

In the present work, a novel Cu(II) complex containing 10-phenanthroline-5,6-dione (phen-dione) and acetylacetone (acac) was prepared via solid-phase synthesis on silica-modified hercynite magnetic nanoparticles (MNPs). The resulting structure underwent thorough structural analysis using diverse instrumental techniques. The catalytic potential of the synthesized Cu(II) complex was successfully demonstrated in the synthesis of 2-amino-3-cyano-4 H -chromenes. This was accomplished via a one-pot, three-component condensation reaction involving lawsone, malononitrile, and aromatic aldehydes in ethanol under reflux conditions, leading to remarkably high yields and product purity. Several advantages stem from this investigation. Notably, the use of ethanol as a sustainable and environmentally friendly solvent highlights the ecoconscious approach of this research. Moreover, the reaction conditions were mild and the separation process was straightforward, resulting in reduced byproducts as well as time and cost savings. Furthermore, the catalyst’s stability and reusability were studied…

The specificity and efficiency of enzyme-mediated reactions have the potential to positively impact many biotechnologies; however, many enzymes are easily degraded. Immobilization on a solid support has recently been explored to improve enzyme stability. This study aims to gain insights and facilitate enzyme adsorption onto gold nanoparticles (AuNPs) to form a stable bioconjugate through the installation of thiol functional groups that alter the protein chemistry. In specific, the model enzyme, horseradish peroxidase (HRP), is thiolated via Traut's reagent to increase the robustness and enzymatic activity of the bioconjugate. This study compares HRP and its thiolated analog (THRP) to deduce the impact of thiolation and AuNP-immobilization on the enzyme activity and stability. HRP, THRP, and their corresponding bioconjugates, HRP-AuNP and THRP-AuNP, were analyzed via UV-vis spectrophotometry, circular dichroism, zeta potential, and enzyme-substrate kinetics assays. Our data show a 5-fold greater adsorption for THRP on the AuNP, in comparison to HRP, that translated to a 5-fold…

In recent years, graphitic carbon nitride (g-C 3 N 4 ) has attracted considerable attention because it includes earth-abundant carbon and nitrogen elements and exhibits good chemical and thermal stability owing to the strong covalent interaction in its conjugated layer structure. However, bulk g-C 3 N 4 has some disadvantages of low specific surface area, poor light absorption, rapid recombination of photogenerated charge carriers, and insufficient active sites, which hinder its practical applications. In this study, we design and synthesize potassium single-atom (K SAs)-doped g-C 3 N 4 porous nanosheets (CM-K X, where X represents the mass of KHP added) via supramolecular self-assembling and chemical cross-linking copolymerization strategies. The results show that the utilization of supramolecules as precursors can produce g-C 3 N 4 nanosheets with reduced thickness, increased surface area, and abundant mesopores. In addition, the intercalation of K atoms within the g-C 3 N 4 nitrogen pots through the formation of K–N bonds results in the reduction of the band gap and expansion of…

Polythiophene (PT) is an important conducting polymer for its outstanding optoelectronic properties. Here, we delineate the self-assembly-driven optoelectronic properties of PT-peptide and PT-polymer conjugates, taking examples from recent literature reports. PT-peptide conjugates made by both covalent and noncovalent approaches are discussed. Poly(3-thiophene acetic acid) (P3TAA) covalently coupled with Gly-Gly-His tripeptide, C-protected and deprotected tripeptide H 2 N-F-F-V-OMe, etc. exhibits self-assembly-driven absorbance, fluorescence, photocurrent, and electronic properties. Noncovalent PT-peptide conjugates produced via ionic, H-bonding, and π-stacking interactions show tunable morphology and optoelectronic properties by varying the composition of a component. PT conjugated with Alzheimer’s disease peptide (KLVFFAE, Aβ 16–22 ) shows enhanced photocatalytic water splitting, cationic PT(CPT-I)-perylene bisimide-appended dipeptide (PBI-DY), and anionic PT-perylene diimide-appended cationic peptide (PBI-NH 3 + ) conjugates and exhibits self-assembly-driven enhanced…

Industrial activities have led to releasing harmful substances into the environment, necessitating the elimination of these toxic compounds from wastewater. Organic dyes, commonly found in industrial effluents, pose a threat to ecosystems and human health. Conventional treatment methods often suffer from limitations such as high cost and poor efficiency. Metal–organic frameworks (MOFs) have emerged as promising materials for selective separation, including membrane filtration (MF). Mixed-matrix membranes (MMMs) combining MOFs with polymers offer improved filtration properties. In this study, MMMs were fabricated by incorporating synthesized In-MOF with a polyvinylidene fluoride (PVDF) polymer (In-MOF@PVDF MMMs) using the nonsolvent-induced phase separation process. The MMMs were evaluated for the MF of various organic dyes, achieving notable removal efficiencies. The membrane containing 20% In-MOF (M 4 ) demonstrated exceptional performance, removing 99% of the methylene blue (MB) dye. Additionally, membrane M 4 effectively filtered Azure A (AZA), Azure B (AZB), and toluidine blue O…

Polluted water has become a concern for the scientific community as it causes many severe threats to living beings. Detection or removal of contaminants present in wastewater and attaining purity of water that can be used for various purposes are a primary responsibility. Different treatment methods have already been used for the purification of sewage. There is a need for low-cost, highly selective, and reusable materials that can efficiently remove pollutants or purify contaminated water. In this regard, MOFs have shown significant potential for applications such as supercapacitors, drug delivery, gas storage, pollutant adsorption, etc. The outstanding structural diversity, substantial surface areas, and adjustable pore sizes of MOFs make them superior candidates for wastewater treatment. This Review provides an overview of the interaction science and engineering (kinetic and thermodynamic aspects with interactions) underpinning MOFs for water purification. First, fundamental strategies for the synthesis methods of MOFs, different categories, and their applicability in wastewater…

Aqueous surfactant-nanoparticle mixtures have received great attention recently for promoting a more sustainable and efficient enhanced oil recovery (EOR) process. However, colloidal stability under reservoir conditions is considered a great challenge. In addition, the way synergy operates in EOR is not clearly understood. This study aims to formulate a cost-effective surfactant-nanoparticle mixture in a formation brine for efficient EOR in calcite-rich oil reservoirs. For this, bare silica nanoparticles were covalently grafted using an epoxysilane and blended with two commercial surfactants, namely a zwitterionic alkyl hydroxysultaine (AHS) and a binary zwitterionic-nonionic (ZN) surfactant, for both additional steric stabilization and EOR. The effects of additives alone or their mixtures were examined at solid-fluid and fluid-fluid interfaces to explore their impact on EOR. The surfactant-nanoparticle blend often showed a pH-responsive behavior at solid-fluid and fluid-fluid interfaces with particles serving as carriers or surface activity improvers for surfactant resulting in…

Ultrathin g-C 3 N 4 nanosheets with specific nitrogen vacancies and combined carbon and nitrogen dual vacancies were created by annealing g-C 3 N 4 under different atmospheric conditions. The nanosheets with dual vacancies showed significant improvements in the photodegradation of tetracycline hydrochloride (TC-HCl) compared with both the pristine g-C 3 N 4 and its nitrogen-deficient version. Various techniques, such as Raman spectroscopy, electron spin resonance (ESR), X-ray photoelectron spectroscopy, wavelength-dependent studies, electrochemical methods, and photoluminescence measurements, were used to identify vacancy defects, revealing that performance enhancement was particularly notable under visible light. Density functional theory calculations indicated that dual vacancies introduced a shallow defect state above the valence band, enhancing visible light absorption and reducing electron–hole pair recombination. Conversely, nitrogen vacancies alone formed a deep defect state, which extended light absorption but potentially trapped photoelectrons, limiting their contribution…

The essential role of electrolyte solutions in traditional electrochemical energy storage devices is crucial to enhancing their performance. Consequently, a wide array of electrolyte mixtures along with diverse electrodes have been extensively explored across different models of secondary batteries. Fascinatingly, the role of ethyl methyl carbonate (EMC) as a key cosolvent in the electrolyte mixture of commercial lithium-ion batteries with a graphite anode is garnering growing attention in alternative rechargeable dual-ion batteries utilizing graphite cathodes. In this context, the advancement and function of EMC as a solvent in electrolyte mixtures for lithium-ion and dual-ion batteries were extensively and thoroughly examined in this analysis, encompassing the genesis, synthesis process, and diverse characteristics for the practical uses of these batteries. Here, the review aims to guide readers in understanding EMC's function and impact as a cosolvent in electrolyte mixtures for both major secondary lithium-ion and dual-ion batteries, considering their distinct physicochemical…

Two-dimensional (2D) layered materials like graphene, transition-metal dichalcogenides (TMDs), boron nitrides, etc., exhibit unique and fascinating properties, such as high surface-to-volume ratio, inherent mechanical flexibility and robustness, tunable bandgap, and high carrier mobility, which makes them an apt candidate for flexible electronics with low consumption of power. Because of these properties, they are in tremendous demand for advancement in energy, environmental, and biomedical sectors developed through various technologies. The production and scalability of these materials must be sustainable and ecofriendly to utilize these unique properties in the real world. Here, in this current review, we review molybdenum disulfide (MoS 2 nanosheets) in detail, focusing on exfoliated MoS 2 in water and the applicability of aqueous MoS 2 suspensions in various fields. The exfoliation of MoS 2 results in the formation of single or few-layered MoS 2 . Therefore, this Review focuses on the few layers of exfoliated MoS 2 that have the additional properties of 2D layered materials and…

In the development of adhesives, an understanding of the fracture behavior of the bonded joints is inevitable. Two typical failure modes are known: adhesive failure and cohesive failure. However, a molecular understanding of the cohesive failure process is not as advanced as that of the adhesive failure process. In this study, research was developed to establish a molecular understanding of cohesive failure using the example of a system in which epoxy resin is bonded to a hydroxyl-terminated self-assembled monolayer (SAM) surface. Adhesive failure was modeled as a process in which an epoxy molecule is pulled away from the SAM surface. Cohesive failure, on the other hand, was modeled as the process of an epoxy molecule separating from another epoxy molecule on the SAM surface or breaking of a covalent bond within the epoxy resin. The results of the simulations based on the models described above showed that the results of the calculations using the model of cohesive failure based on the breakdown of intermolecular interactions agreed well with the experimental results in the…

A kind of ionic conductive gel (also named eutectogel) is developed from an inorganic salt (ZnCl 2 )-based deep eutectic solvent (DES). The ternary DES consists of ZnCl 2, acrylic acid, and water, and cotton linter cellulose is introduced into the DES system to tailor its mechanical and conductive properties. Enabled by the extensive hydrogen bonds and ion–dipole interactions, the obtained eutectogel displays superior ionic conductivity (0.33 S/m), high stretchability (up to 2050%), large tensile strength (1.82 MPa), and wide temperature tolerance (−40 to 60 °C). In particular, the water-induced coordination interactions can tune the strength of hydrogen/ionic bonds in the eutectogels, imparting them with appealing humidity sensing ability in complex and extreme conditions.