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There are many occurrences of enzymes catalysing the same reaction but having significantly different structures. Leveraging the comprehensive information on enzymes stored in the Mechanism and Catalytic Site Atlas (M‐CSA), we present a collection of 34 cases for which there is sufficient evidence of functional convergence without an evolutionary link. For each case, we compare enzymes which have identical Enzyme Commission numbers (i.e. catalyse the same reaction), but different identifiers in the CATH data resource (i.e. different folds). We focus on similarities between their sequences, structures, active site geometries, cofactors and catalytic mechanisms. These features are then assessed to evaluate whether all the evidence for these structurally diverse proteins supports their independent evolution to catalyse the same chemical reaction. Our approach combines published literature information with knowledge‐based computational resources from, amongst others, M‐CSA, PDBe and PDBsum, supported by tailor‐made software to explore active site structures and assess similarities in mechanism. We find that there are multiple types of convergent functional evolution observed to date, and it is necessary to investigate sequence, structure, active site geometry and enzyme mechanisms to describe such convergence accurately. [ABSTRACT FROM AUTHOR]

Non-precious metal catalysts (NPMCs) doped with nitrogen were derived from MOFs. Appropriate ligand and framework order in the precursor ensured the presence of various nitrogenous species and high surface area in the NPC, Ni-NPC, Co-NPC, and Fe-NPC electrocatalysts. Electrochemical properties of the as-prepared electrocatalysts were examined in 0.1 M KOH solution to investigate the effects of metal and doped nitrogen on the oxygen reduction reaction (ORR). The free metal electrocatalyst (NPC) displayed poor ORR activity with an onset potential of 0.87 V RHE. The presence of nickel in the Ni-NPC catalyst could not create more active sites in comparison with the NPC catalyst, while onset potential of the Co-NPC catalyst shifted to 21 mV more positive (Compare to NPC). The investigation of doping active transient metals indicated that Fe-doping could be effective. It was because of the improved ORR activity of the Fe-NPC electrocatalysts with an onset potential of 0.99 V RHE. Furthermore, in a long-term stability test, this optimum electrocatalyst could retain more than 92% of its initial current density and experienced just 57 mV loss in its half-wave potential in an accelerated degradation test. Direct ethanol fuel cell test reveals maximum power density of 19.2 mW cm−2 at ambient temperature. • New M-NPS electrocatalysts were synthesized by pyrolysis of effective MOF precursors. • The synthesized M-N-C electrocatalysts had high surface area and a variety in nitrogenous species. • The effect of the metal on the activity and stability of the M-N-C electrocatalysts was evaluated for ORR. • The sequence of the catalysts activity in ORR are: FeN x > CoN x > NiN x ∼ metal free-N x. [ABSTRACT FROM AUTHOR]

Organic electrode materials are promising to be applied in sodium ion batteries (SIBs) due to their low cost and easily modified molecular structures. Nevertheless, low conductivity and high solubility in electrolytes still limit the development of organic electrodes. In this work, a carboxylate small molecule (BDTTS) based on tetrathiafulvalene is developed as anode material for SIBs. BDTTS has a large rigid π‐conjugated planar structure, which may reduce solubility in the electrolyte, meanwhile facilitating charge transporting. Experimental results and theoretical calculations both support that apart from the four carbonyl groups, the sulfur atoms on tetrathiafulvalene also provide additional active sites during the discharge/charge process. Therefore, the additional active sites can well compensate for the capacity loss caused by the large molecular weight. The as‐synthesized BDTTS electrode renders an excellent capacity of 230 mAh g−1 at a current density of 50 mA g−1 and an excellent long‐life performance of 128 mAh g−1 at 2 C after 500 cycles. This work enriches the study on organic electrodes for high‐performance SIBs and paves the way for further development and utilization of organic electrodes. [ABSTRACT FROM AUTHOR]

Defining the copper-based catalysts that are responsible for the catalytic behaviour of oil-paper insulation systems and implementing effective regulation are of great significance. Accelerated ageing experiments were conducted to reveal variations in copper scales and deterioration in insulation properties. As ageing progressed, TEM images demonstrated that copper species were adsorbed and aggregated on the fibre surface in the form of nanoparticles (NPs). The scale of NPs exhibited a continuous increase, from 27.06 nm to 94.19 nm. Cu(I) and Cu(II) species were identified as the active sites for inducing intense free radical reactions, which significantly reduced the activation energy, making the insulating oil more susceptible to oxidation. The role of the antioxidant di-tert-butyl-p-cresol (DBPC) in extending the insulation life was regulated by determining the optimal addition time based on variations in the interfacial tension. After the second addition of DBPC, the ageing rates of the dissipation factor, acidity, micro-water and breakdown voltage in the Cu+DBPC group decreased by 28.8%, 43.2%, 52.9% and 46.7%, respectively, compared to the Cu group. This finding not only demonstrates the crucial role of DBPC in preventing the copper-based catalyst-induced oxidation of insulating oil, but also furnishes a vital foundation for enhancing the long-term stability of transformer insulation systems. [ABSTRACT FROM AUTHOR]

Pursuing and developing elegant and general approaches for the large-scale production of atomic-level dispersed Pt catalysts are attractive for effective hydrogen production via water electrolysis. Herein, we propose an eco-friendly, cost-efficient, and scalable strategy by combining incipient wetness impregnation with electron beam irradiation to synthesize atomic-level dispersed 8 wt % Pt anchored on a carbon support. The Pt4+ ions are efficiently reduced in situ to Pt2+ while simultaneously inducing surface groups on the carbon support. The excellent catalytic performance for the Pt-catalyzed hydrogen evolution reaction (HER) has been demonstrated on the basis of electrochemical tests, kinetic analyses, and the Tafel mechanism. We clarified the influence of absorbed dose on the active site number, surface functional groups, defect levels, electronic structure, and local environment of the catalysts. At the optimal dose of 100 kGy, one can attain the utmost level of Pt2+ content and generate a greater abundance of oxygen-containing functional groups on the carbon support, resulting in 4.5 times higher HER activity than the commercial 20% Pt/C. This work provides a scientific paradigm to design and develop atomically dispersed precious metal catalysts for efficient and scalable electrolytic water splitting. [ABSTRACT FROM AUTHOR]

The centuries-old Eravimangalam Subramanyaswamy Temple in the Malappuram district of Kerala, India, is one of many active temples with significant remnants of historical outdoor wall paintings threatened with being rebuilt/replastered with modern materials. As the significance of the site to the local community is the figure of the deity housed within the temple, the shrine's outer structure carrying the historical wall paintings is considered replaceable. This work explores the creation of tools that communities can use in the future to make an informed choice about sustainable conservation of their heritage, and to place some significance on the structure as well as the deity represented. The study uses two main approaches: virtual reconstruction, and the testing of greener formulations for the removal of deposits on outdoor wall paintings. 3D reconstruction and image manipulation were used to create visualizations of a possible finished treatment, and supported by cleaning tests on mock-ups of the wall paintings that reproduce the original materials, techniques, and their present condition. Testing of greener formulations was performed to remove deposits from burning oil lamps, as commonly used in temples in Kerala. The tested products that are derived from natural feedstocks are safer for human beings and will enable the local conservators to work with them without any adverse effects. This work aims to serve as a means to initiate community involvement in decision-making and create opportunities for sustainable conservation. [ABSTRACT FROM AUTHOR]

In this study, the hydrophobic modification of coal gasification fly ash (FA) was investigated given the adverse effects of surface hydrophilic structures on the material field. The surface of FA was modified using stearic acid (SA), which successfully altered its hydrophilic structure. When the contact angle of S-FA increased from 23.4° to 127.2°, the activation index increased from 0 to 0.98, the oil absorption decreased from 0.564 g/g to 0.510 g/g, and the BET-specific surface area decreased from 13.973 m2/g to 3.218 m2/g. The failure temperature of SA on the surface of S-FA was 210 °C. The adsorption mechanism of FA was analyzed using density functional theory (DFT) and molecular dynamics (MD). The adsorption of water molecules by FA involved both chemical and physical adsorption, with active adsorption sites for Al, Fe, and Si. The adsorbed water molecules on the surface of FA formed hydrogen bonds with a bond length of 1.5–2.5 Å, leading to agglomeration. In addition, the long alkyl chain in SA mainly relied on the central carbon atom in the (-CH3) structure to obtain electrons in different directions from the H atoms in space, increasing the Coulomb repulsion with the O atoms in the water molecule and thereby achieving the hydrophobic effect. In the temperature range of 298 K to 358 K, the combination of FA and SA became stronger as the temperature increased. [ABSTRACT FROM AUTHOR]

Copyright of Micronanoelectronic Technology is the property of Micronanoelectronic Technology Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Proton exchange membrane fuel cells (PEMFCs) have not been applied on a large scale due to their expensive platinum-based catalysts and scarce resources. Metal-nitrogen doped carbon (M-N-C, M=Fe, Ni, Mn, Co) monoatomic catalysts have been considered as promising catalysts for oxygen reduction reaction (ORR), among which Fe-N-C catalysts have high catalytic activity for oxygen reduction in acidic media with low cost. However, most of the reported Fe-N-C catalysts are still not as good as the platinum-based catalysts in fuel cells and have poor stability in acidic media rather than being widely used. Here, we reported a method for constructing Fe-Nx and Co-Nx catalysts on a stable and highly graphitic NC support pyrolyzed from ZIF-67. The obtained Co/Fe-N-C diatomic catalyst achieved an onset potential (Eoneset) of 0.96 V (vs. RHE) and a half-wave potential (E1/2) of 0.79 V (vs. RHE), with more remarkable stability and superior ORR activity compared with the Fe-N-C and Co-N-C catalysts, providing a new insight into enhance the activity and durability of Fe-N-C catalysts. [ABSTRACT FROM AUTHOR]

Quantum chemical modeling of CO oxidation on the Cu12S6(PH3)8 and Cu12S6 clusters was performed in order to establish the general tendencies in the process on metal nanoclusters stabilized by ligands and to find out if the presence of a phosphine ligand is needed in the active site. The Langmuir–Hinshelwood mechanism was studied, which involves sequential oxidation of two CO molecules with oxygen. The calculated activation energies on Cu12S6(PH3)8 are lower than on Cu12S6 for all oxidation stages; therefore, the PH3 ligands have a positive effect on the catalytic properties of the copper sulfide cluster in the CO oxidation. A linear correlation was found between the energy of CO adsorption on various copper sulfide clusters and the activation energy of the oxidation stage: the lowest activation energy is observed for the cluster with a CO adsorption energy of 36 kJ/mol. [ABSTRACT FROM AUTHOR]

The superfamily of acid proteases has two catalytic aspartates for proteolysis of their peptide substrates. Here, we show a minimal structural scaffold, the structural catalytic core (SCC), which is conserved within each family of acid proteases, but varies between families, and thus can serve as a structural marker of four individual protease families. The SCC is a dimer of several structural blocks, such as the DD-link, D-loop, and G-loop, around two catalytic aspartates in each protease subunit or an individual chain. A dimer made of two (D-loop + DD-link) structural elements makes a DD-zone, and the D-loop + G-loop combination makes a psi-loop. These structural markers are useful for protein comparison, structure identification, protein family separation, and protein engineering. [ABSTRACT FROM AUTHOR]

This study developed three microstructured chitosan nanocapsules with immobilized lipase to explore chitosan-lipase interactions at different pH levels. Chitosan undergoes complete protonation or deprotonation based on pH level. Three distinct pH levels were examined: 5.5, where chitosan is fully protonated; 6.5, where chitosan is partially protonated/deprotonated; and 7.5, where chitosan is fully deprotonated. The nanocapsules exhibited nanoscale dimensions and the microstructures showed porous morphology. Immobilized lipase showed improved temperature stability, compared to free enzyme, especially in lipase supports at pH 5.5 and 7.5 due to electrostatic and hydrophobic interactions. The interactions between chitosan and lipase influenced the microenvironment around the active site, resulting in an optimum pH of 8 for all supports. Immobilized lipase at pH 5.5 and 7.5 displayed the best reusability in the hydrolysis of p-nitrophenyl palmitate under reaction conditions of 37 °C and pH 8. During refrigeration storage, all immobilized lipases maintained total activity for 7 days, but lipase immobilized at pH 6.5 maintained more the activity after 28 days. Therefore, this study has developed promising immobilized lipase, standing out not only for industrial application concerning cost-effectiveness, but also for the innovation in investigating the influence of chitosan-lipase interactions during immobilization. [ABSTRACT FROM AUTHOR]

Gaussia luciferase (GLuc) is one of the most luminescent luciferases known and is widely used as a reporter in biochemistry and cell biology. During catalysis, GLuc undergoes inactivation by irreversible covalent modification. The mechanism by which GLuc generates luminescence and how it becomes inactivated are however not known. Here, we show that GLuc unlike other enzymes has an extensively disordered structure with a minimal hydrophobic core and no apparent binding pocket for the main substrate, coelenterazine. From an alanine scan, we identified two Arg residues required for light production. These residues separated with an average of about 22 Å and a major structural rearrangement is required if they are to interact with the substrate simultaneously. We furthermore show that in addition to coelenterazine, GLuc also can oxidize furimazine, however, in this case without production of light. Both substrates result in the formation of adducts with the enzyme, which eventually leads to enzyme inactivation. Our results demonstrate that a rigid protein structure and substrate‐binding site are no prerequisites for high enzymatic activity and specificity. In addition to the increased understanding of enzymes in general, the findings will facilitate future improvement of GLuc as a reporter luciferase. [ABSTRACT FROM AUTHOR]

Efficient charge transfer and exposure of reactive sites represent critical factors in the enhancement of photocatalytic nitrogen fixation. Herein, an atomic-thickness phosphate-doped Bi2MoO6 photocatalyst was fabricated successfully. The introduction of PO43– doping induced lattice distortions within the Mo–O octahedron, resulting in the generation of oxygen vacancies and exposure of Mo sites that served as active centers for nitrogen activation. Additionally, the incorporation of PO43– dopants led to a reduced surface work function of Bi2MoO6, thereby effectively facilitating carrier migration. Furthermore, there is a notable reduction in carrier transport distance from the bulk to its surface due to the atomic sheet structure. As a consequence, the PO43–-doped Bi2MoO6 exhibited a significantly enhanced photocatalytic nitrogen fixation activity compared to the undoped sample. Moreover, PO43–-doped Bi2MoO6 showed improved photocatalytic performance for the reduction of Cr-(VI). This work offers valuable theoretical insights for the development of highly efficient photocatalysts. [ABSTRACT FROM AUTHOR]

Nitrogenase is a catalyst used by nitrogen-fixing microorganisms to convert atmospheric nitrogen into ammonia at ambient temperature and pressure. The structure of the active site in molybdenum nitrogenase has evolved from Fe2S2∙Mo2O2 to MoFe7S9C(R-Hhomocit)(cys)(his) (H4homocit = homocitric acid, Hcys = cysteine, Hhis = histidine) through advancements in chemical modeling, spectroscopy, and theoretical calculations, especially for structural biology. This paper provides a comprehensive review of the important achievements in the study of the active site of nitrogenase from a chemical structure perspective over the past fifty years. [ABSTRACT FROM AUTHOR]

As an important technology in fine chemical production, the selective hydrogenation of α,β-unsaturated aldehydes has attracted much attention in recent years. In the process of α,β-unsaturated aldehyde hydrogenation, a conjugated system is formed between >C=C< and >C=O, leading to hydrogenation at both ends of the conjugated system, which competes with each other and results in more complex products. Therefore, improving the reaction selectivity is also difficult in industrial fields. Recently, many researchers have reported that surface-active sites on catalysts play a crucial role in α,β-unsaturated aldehyde hydrogenation. This review attempts to summarize recent advances in understanding the effects of surface-active sites (SASs) over metal catalysts for enhancing the process of hydrogenation. The construction strategies and roles of SASs for hydrogenation catalysts are summarized. Particular attention has been given to the adsorption configuration and transformation mechanism of α,β-unsaturated aldehydes on catalysts, which contributes to understanding the relationship between SASs and hydrogenation activity. In addition, recent advances in metal-supported catalysts for the selective hydrogenation of α,β-unsaturated aldehydes to understand the role of SASs in hydrogenation are briefly reviewed. Finally, the opportunities and challenges will be highlighted for the future development of the precise construction of SASs. [ABSTRACT FROM AUTHOR]

The development of renewable and affordable energy is crucial for building a sustainable society. In this context, establishing a sustainable infrastructure for renewable energy requires the integration of energy storage, specifically use of renewable hydrogen. The hydrogen evolution reaction (HER) of electrochemical water splitting is a promising method for producing green hydrogen. Recently, two-dimensional nanomaterials have shown great promise in promoting the HER in terms of both fundamental research and practical applications due to their high specific surface areas and tunable electronic properties. Among them, molybdenum disulfide (MoS2), a non-noble metal catalyst, has emerged as a promising alternative to replace expensive platinum-based catalysts for the HER because MoS2 has a high inherent activity, low cost, and abundant reserves. At present, greatly improved activity and stability are urgently needed for MoS2 to enable wide deployment of water electrolysis devices. In this regard, efficient strategies for precisely modifying MoS2 are of interest. Herein, the progress made with MoS2 as an HER catalyst is reviewed, with a focus on modification strategies, including phase engineering, morphology design, defect engineering, heteroatom doping, and heterostructure construction. It is believed that these strategies will be helpful in designing and developing high-performance and low-cost MoS2-based catalysts by lowering the charge transfer barrier, increasing the active site density, and optimizing the surface hydrophilicity. In addition, the challenges of MoS2 electrocatalysts and perspectives for future research and development of these catalysts are discussed. [ABSTRACT FROM AUTHOR]

Cerebroside sulfotransferase (CST) is a key enzyme in sulfatide biosynthesis and regulation of the myelin sheath in the nervous system. To counter sulfatide accumulation with the deficiency of aryl sulfatase A, CST is considered a target protein in substrate reduction therapy in metachromatic leukodystrophy. In this study, 461 phytoconstituents from four herbs of Medhya Rasayana were screened using multi-pronged virtual screening methods including molecular docking, molecular dynamics (MD) simulation, and reverse pharmacophore analysis. The initial screening of the top 15 hits was based on the binding affinity of the compounds toward the CST substrate-binding site using the lowest free energy of a binding score cutoff of ≤ −7.5 kcal/mol, with the number of conformations in the largest cluster more than 75. The absorption, distribution, metabolism, and excretion (ADME) and toxicity-based pharmacokinetic analysis delivered the top four hits: 18alpha-glycyrrhetinic acid, lupeol, alpha carotene, and beta-carotene, with high blood–brain barrier permeability and negligible toxicity. Furthermore, a 100-ns simulation of protein–ligand complexes with a trajectory analysis of structural deviation, compactness, intramolecular interactions, principal component analysis, free energy landscape, and dynamic cross-correlation analysis showed the binding potential and positioning of the four hits in the binding pocket. Thus, an in-depth analysis of protein–ligand interactions from pre- and post-molecular dynamics simulation, along with reverse pharmacophore mapping, suggests that 18alpha-glycyrrhetinic acid is the most potent and specific CST inhibitor, while beta-carotene could be considered the second most potent compound for CST inhibition as it also exhibited overall stability throughout the simulation. Therefore, the computational drug screening approach applied in this study may contribute to the development of oral drugs as a therapeutic option for metachromatic leukodystrophy.

In this study, we aimed to synthesise and evaluate the antimicrobial activity of sulphanilamide-condensed pyrimidine derivatives. The compounds were synthesised using a one-pot, three-component reaction. The structures of the synthesised compounds were confirmed using spectroscopic techniques such as FT-IR, 1H NMR, mass spectrometry, and elemental analysis. The antibacterial activity of all the synthesised compounds was tested against Escherichia coli (E. coli) and Bacillus subtilis (B. subtilis), two types of Gram-positive bacteria. The thiamine-pyrophosphate riboswitch E. coli and the purine riboswitch B. subtilis were chosen as targets to determine how compounds bind to them. The molecular docking data showed that compound 6f bound well and had the lowest binding energy in the active site areas of both targets. This was in line with the tests done in vitro. The majority of the compounds have been demonstrated to be antibacterial.

Producing chemicals from alternative feedstocks such as biomass is promising route for sustainable manufacturing. In this study, we unravel the reaction mechanism and the nature of the active site for the dehydration of biobased lactic acid to acrylic acid through systematic in-situ diffuse reflectance infrared Fourier transform spectroscopic analysis. We demonstrated that the formation and the stability of lactate as the reaction intermediate on the catalyst surface is crucial to obtain high acrylic acid selectivity. The simultaneous presence of Lewis acid sites and stable lactate intermediates appear to be key in pushing the reaction equilibrium toward dehydration of lactic acid to acrylic acid. We suggest that lactate cannot be formed or is not stable in the presence of BrØnsted acid sites, resulting in low acrylic acid selectivity over HY catalysts. In addition, we have shown that alkali and alkaline-metal modification reduces the number of in-situ generated BrØnsted acid sites, promoting stable lactate intermediate formation and thus inhibiting side reactions catalyzed by BrØnsted acidic sites.

Electrocatalytic carbon dioxide reduction reaction (CO2RR) has emerged as a promising and sustainable approach to cut carbon emissions by converting greenhouse gas CO2 to value‐added chemicals and fuels. Metal–organic coordination compounds, especially the copper (Cu)‐based coordination compounds, which feature well‐defined crystalline structures and designable metal active sites, have attracted much research attention in electrocatalytic CO2RR. Herein, the recent advances of electrochemical CO2RR on pristine Cu‐based coordination compounds with different types of Cu active sites are reviewed. First, the general reaction pathways of electrocatalytic CO2RR on Cu‐based coordination compounds are briefly introduced. Then the highly efficient conversion of CO2 on various kinds of Cu active sites (e.g., single‐Cu site, dimeric‐Cu site, multi‐Cu site, and heterometallic site) is systematically discussed, along with the corresponding catalytic reaction mechanisms. Finally, some existing challenges and potential opportunities for this research direction are provided to guide the rational design of metal–organic coordination compounds for their practical application in electrochemical CO2RR. [ABSTRACT FROM AUTHOR]

Microcystins (MCs) are the most widespread cyanobacterial toxins in eutrophic water body. As high toxic intermediate metabolites, linearized MCs are further catalyzed by linearized microcystinase (MlrB) of Sphingopyxis sp. USTB-05. Here MlrB structure was studied by comprizing with a model representative of the penicillin-recognizing enzyme family via homology modeling. The key active sites of MlrB were predicted by molecular docking, and further verified by site-directed mutagenesis. A comprehensive enzymatic mechanism for linearized MCs biodegradation by MlrB was proposed: S77 transferred a proton to H307 to promote a nucleophilic attack on the peptide bond (Ala-Leu in MCLR or Ala-Arg in MC-RR) of linearized MCs to form the amide intermediate. Then water was involved to break the peptide bond and produced the tetrapeptide as product. Meanwhile, four amino acid residues (K80, Y171, N173 and D245) acted synergistically to stabilize the substrate and intermediate transition states. This study firstly revealed the enzymatic mechanism of MlrB for biodegrading linearized MCs with both computer simulation and experimental verification. [ABSTRACT FROM AUTHOR]

The search for alternatives to fossil fuels has received a great deal of attention based on the urgency of reducing CO2 levels in the atmosphere and the demand for energy at this stage. Solar energy is the world's most abundant renewable energy source, and photocatalysis is a sunlight-driven chemical reaction process carried out on the surface of the photocatalyst. The realization of the carbon cycle is an urgent need for the development of human society. Photocatalysis has the advantages of low energy consumption and mild reaction conditions, and realizing the resource utilization of CO2 by simulating natural photosynthesis, which is one of the most promising means to solve this problem, and is of great significance for realizing carbon neutrality. The central issue in the case is the development of efficient, environmentally friendly and inexpensive catalysts. Titanium dioxide (TiO2 ) is favored in photocatalysis because of its high catalytic activity and excellent chemical stability. However, some bottlenecks still restrict the photocatalytic activity. Various methods have been tried to optimize the photocatalytic performance. This article summarizes the photocatalytic CO2 reduction based on TiO2 photocatalysts in recent years, which helps to comprehensively understand and grasp the research progress and trends in this field. This paper mainly discusses the mechanism of photocatalytic CO2 reduction, reaction system, and the research progress of TiO2-based catalysts in photocatalytic CO2 reduction. The active sites of TiO2-based photocatalysts are elaborated, focusing on the applications of titanium-oxo clusters, the construction of Lewis acid-base pairs, the establishment of heterojunctions, and the modulation of surface wettability. These strategies can not only increase the effective active sites on the catalyst surface, but also effectively enhance the separation efficiency of electron-hole pairs, so as to improve the photocatalytic CO2 reduction performance. Finally, the future opportunities and challenges in this field are prospected. [ABSTRACT FROM AUTHOR]

Cytochrome P450 CYP121A1 is a well-known drug target against Mycobacterium tuberculosis, the human pathogen that causes the deadly disease tuberculosis (TB). CYP121A1 is a unique P450 enzyme because it uses classical and non-classical P450 catalytic processes and has distinct structural features among P450s. However, a detailed investigation of CYP121A1 protein structures in terms of active site cavity dynamics and key amino acids interacting with bound ligands has yet to be undertaken. To address this research knowledge gap, 53 CYP121A1 crystal structures were investigated in this study. Critical amino acids required for CYP121A1's overall activity were identified and highlighted this enzyme's rigid architecture and substrate selectivity. The CYP121A1-fluconazole crystal structure revealed a novel azole drug–P450 binding mode in which azole heme coordination was facilitated by a water molecule. Fragment-based inhibitor approaches revealed that CYP121A1 can be inhibited by molecules that block the substrate channel or by directly interacting with the P450 heme. This study serves as a reference for the precise understanding of CYP121A1 interactions with different ligands and the structure–function analysis of P450 enzymes in general. Our findings provide critical information for the synthesis of more specific CYP121A1 inhibitors and their development as novel anti-TB drugs. [ABSTRACT FROM AUTHOR]

In this study, for magnesium hydroxide adsorbents, hydrothermal doping strategies were used to change their surface and structural properties to enhance adsorption. A novel adsorbent was prepared and used to remove low concentrations (<100 mg ⋅ L−1) of Pb2+ from water. The structure of the adsorbent was characterized a series of characterization methods with X‐ray diffraction, scanning electron microscopy, thermogravimetric analysis, fourier transform infrared spectroscopy, nitrogen adsorption‐desorption isotherms, and X‐ray photoelectron spectroscopy. The results showed that the adsorbent was a whisker composed of magnesium hydroxide, carbonized chitosan and basic magnesium carbonate (BMC@Mg(OH)2/CCS) with a specific surface area of 84.35 m2 ⋅ g−1, much higher than that of pure magnesium hydroxide whisker (37.84 m2/g). The adsorption isotherm, kinetic, and thermodynamic properties of the adsorbent for lead ions were studied in detail by batch adsorption. The Langmuir model fits the adsorption isotherm better, and the adsorption capacity is 416.67 mg ⋅ g−1. The adsorption mechanism, which mainly involves chemical precipitation and ligand chelation, is discussed. [ABSTRACT FROM AUTHOR]

Protein engineering is the design and modification of protein structures to optimize their functions or create novel functionalities for applications in biotechnology, medicine or industry. It represents an essential scientific solution for many of the environmental and societal challenges ahead of us, such as polymer degradation. Unlike traditional chemical methods, enzyme-mediated degradation is selective and environmentally friendly and requires milder conditions. Computational methods will play a critical role in developing such solutions by enabling more efficient bioprospecting of natural polymer-degrading enzymes. They provide structural information, generate mechanistic studies, and formulate new hypotheses, facilitating the modeling and modification of these biocatalysts through enzyme engineering. The recent development of pluriZymes constitutes an example, providing a rational mechanism to integrate different biochemical processes into one single enzyme. In this review, we summarize our recent efforts in this line and introduce our early work towards polymer degradation using a pluriZyme-like technology, including our latest development in PET nanoparticle degradation. Moreover, we provide a comprehensive recipe for developing one's own pluriZyme so that different laboratories can experiment with them and establish new limits. With modest computational resources and with help from this review, your first pluriZyme is one step closer. [ABSTRACT FROM AUTHOR]

Copyright of Journal of Petrochemical Universities / Shiyou Huagong Gaodeng Xuexiao Xuebao is the property of Journal Editorial Department Of Liaoning Shihua University and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Highlights Mechanistic understandings of metal-free carbon thermocatalysis and electrocatalysis from the viewpoint of model method are summarized. Active sites and reaction mechanisms are discussed with a focus on in-situ techniques and 2D structure–activity relationships. The real contribution of each alien species, defect and edge configuration to catalytic reactions are systematically highlighted at a molecular level.

Protein engineering is the design and modification of protein structures to optimize their functions or create novel functionalities for applications in biotechnology, medicine or industry. It represents an essential scientific solution for many of the environmental and societal challenges ahead of us, such as polymer degradation. Unlike traditional chemical methods, enzyme-mediated degradation is selective and environmentally friendly and requires milder conditions. Computational methods will play a critical role in developing such solutions by enabling more efficient bioprospecting of natural polymer-degrading enzymes. They provide structural information, generate mechanistic studies, and formulate new hypotheses, facilitating the modeling and modification of these biocatalysts through enzyme engineering. The recent development of pluriZymes constitutes an example, providing a rational mechanism to integrate different biochemical processes into one single enzyme. In this review, we summarize our recent efforts in this line and introduce our early work towards polymer degradation using a pluriZyme-like technology, including our latest development in PET nanoparticle degradation. Moreover, we provide a comprehensive recipe for developing one’s own pluriZyme so that different laboratories can experiment with them and establish new limits. With modest computational resources and with help from this review, your first pluriZyme is one step closer.

Defining the copper-based catalysts that are responsible for the catalytic behaviour of oil-paper insulation systems and implementing effective regulation are of great significance. Accelerated ageing experiments were conducted to reveal variations in copper scales and deterioration in insulation properties. As ageing progressed, TEM images demonstrated that copper species were adsorbed and aggregated on the fibre surface in the form of nanoparticles (NPs). The scale of NPs exhibited a continuous increase, from 27.06 nm to 94.19 nm. Cu(I) and Cu(II) species were identified as the active sites for inducing intense free radical reactions, which significantly reduced the activation energy, making the insulating oil more susceptible to oxidation. The role of the antioxidant di-tert-butyl-p-cresol (DBPC) in extending the insulation life was regulated by determining the optimal addition time based on variations in the interfacial tension. After the second addition of DBPC, the ageing rates of the dissipation factor, acidity, micro-water and breakdown voltage in the Cu+DBPC group decreased by 28.8%, 43.2%, 52.9% and 46.7%, respectively, compared to the Cu group. This finding not only demonstrates the crucial role of DBPC in preventing the copper-based catalyst-induced oxidation of insulating oil, but also furnishes a vital foundation for enhancing the long-term stability of transformer insulation systems.

Highlights: Mechanistic understandings of metal-free carbon thermocatalysis and electrocatalysis from the viewpoint of model method are summarized. Active sites and reaction mechanisms are discussed with a focus on in-situ techniques and 2D structure–activity relationships. The real contribution of each alien species, defect and edge configuration to catalytic reactions are systematically highlighted at a molecular level. Metal-free carbon, as the most representative heterogeneous metal-free catalysts, have received considerable interests in electro- and thermo-catalytic reactions due to their impressive performance and sustainability. Over the past decade, well-designed carbon catalysts with tunable structures and heteroatom groups coupled with various characterization techniques have proposed numerous reaction mechanisms. However, active sites, key intermediate species, precise structure–activity relationships and dynamic evolution processes of carbon catalysts are still rife with controversies due to the monotony and limitation of used experimental methods. In this Review, we summarize the extensive efforts on model catalysts since the 2000s, particularly in the past decade, to overcome the influences of material and structure limitations in metal-free carbon catalysis. Using both nanomolecule model and bulk model, the real contribution of each alien species, defect and edge configuration to a series of fundamentally important reactions, such as thermocatalytic reactions, electrocatalytic reactions, were systematically studied. Combined with in situ techniques, isotope labeling and size control, the detailed reaction mechanisms, the precise 2D structure–activity relationships and the rate-determining steps were revealed at a molecular level. Furthermore, the outlook of model carbon catalysis has also been proposed in this work. [ABSTRACT FROM AUTHOR]

Investigating the distribution of different Zn species on Zn-containing zeolite catalysts is crucial for identifying the active sites and establishing the relationship between the catalyst's structure and its activity in the process of ethylene aromatization. By utilizing X-ray absorption near edge spectra (XANES) of various reference samples, this study employed linear combination fitting (LCF) analysis on XANES spectra of real samples to accurately measure the changes in the distribution of Zn species in Zn-containing HZSM-5 zeolites under different Zn sources and loadings. The results showed that ZnOH+, ZnO clusters, and ZnO crystalline structures coexist in Zn/HZSM-5 catalysts prepared through physical mixing and incipient wet impregnation methods. A similar trend was observed for catalysts prepared using different methods, with an increase in Zn content resulting in a decrease in the proportion of ZnOH+ and a significant increase in the amount of larger ZnO crystals. Furthermore, ZnO clusters were confined within the zeolite pores. The findings of this study established a direct correlation between the amount of ZnOH+ determined through LCF analysis and both the rate of hydrogen production and the rate of aromatics formation, providing strong evidence for the catalytic role of ZnOH+ as an active center for dehydrogenation, which plays a key role in promoting the formation of aromatics. The method of LCF analysis on XANES spectra allows for the determination of the local structure of Zn species, facilitating a more precise analysis based on the distribution of these species. This method not only provides detailed information about the Zn species but also enhances the accuracy of the overall analysis. [ABSTRACT FROM AUTHOR]

Antibiotics in wastewater pose a major threat to human health and environmental safety, and the generation of reactive oxygen species by peroxomonosulfate (PMS) activation is an attractive option for the treatment of treating antibiotic wastewater. However, achieving efficient PMS activation remains challenging due to insufficient electron mobility efficiency. Herein, Co-doped Mn2O3 catalyst (Co5-Mn2O3) is prepared by a simple one-step calcination method, and the degradation performance of the Co5-Mn2O3/PMS system is investigated using ofloxacin (OFX) as the target pollutant, and the removal of OFX reaches 95% within 15 min, which is 12.3-fold enhancement compared with the pristine Mn2O3, and the degradation performance of the Co5-Mn2O3/PMS system shows excellent degradation performance for a variety of pollutants (ciprofloxacin, sulfamethoxazole, tetracycline, rhodamine B, and methyl orange), which demonstrates the potential for practical applications. It is confirmed by X-ray photoelectron spectroscopy that Co doping induces the surface reconstruction of the catalyst and electron migration to achieve the formation of Mn4+-O-Co2+ active sites. Trap experiments show that the electron-rich Co site and the electron-deficient Mn site could effectively activate PMS to generate sulfate radicals and singlet oxygen for the efficient removal of ofloxacin. This work provides a structural modulation method of the active site for controlling the catalytic function, which will provide a new perspective for the rational design of Fenton-like catalysts. [ABSTRACT FROM AUTHOR]

With the development of modern industry, heavy metal water pollution has become one of the most important environmental problems. Heavy metal ions are highly toxic and difficult to degrade, being harmful to humans, aquatic animals, and plants to a large extent and damaging ecosystems. The advantages of low cost, high removal efficiency and recyclability of the adsorption method make it one of the important methods of wastewater treatment. Biomass materials are rich in resources, low cost, green and environmentally friendly, and have been widely studied as new adsorbent raw materials. Based on this, taking metal-organic framework, zeolite and biochar biomass materials as examples, this paper first reviews the preparation and modification methods of biomass matrix composites and summarizes the influence of the properties of adsorbents on metal ion adsorption, secondly elaborates the adsorption mechanism between them and metal ions, and finally puts forward the prospect of biomass matrix composites in the development of water pollution control. [ABSTRACT FROM AUTHOR]

[Display omitted] Rational design and exploration of oxygen evolution reaction (OER) electrocatalysts with exceptional performance are crucial for the advancement of the hydrogen energy economy. In this study, vanadium/cobalt (V/Co) dual-doped nickel sulfide (Ni 3 S 2) nanowires were synthesized on a nickel foam (NF) substrate to overcome the sluggish kinetics typically associated with OER. The resulting catalyst exhibited outstanding electrocatalytic activity towards OER in a 1.0 M KOH electrolyte, with a minimal overpotential of 155 and 263 mV, the current densities of 10 and 100 mA cm−2 can be achieved effortlessly. Importantly, this catalyst demonstrated remarkable stability over extended periods, maintaining its performance for 25 h under constant current density, 55 h under continuously varying current density, and even after undergoing 2000 cycles of cyclic voltammetry (CV), which had surpassed those of most non-noble metal electrocatalysts. The X-ray photoelectron spectroscopy and density functional theory analyses confirmed that the co-doping of Co and V redistributed the electron of Ni, leading to improvements in the d-band center, structural characteristics, and free energy landscapes of adsorbed intermediates. This work presents a novel strategy, based on the connection between electronic structure and catalytic properties, in the design of double-doped catalysts for efficient OER. [ABSTRACT FROM AUTHOR]

Recent advances have drawn the attention of many researchers in the creation of innovative catalysts that are not only effective but also cost-effective and ecologically benign. The large similarity between the geopolymers and zeolitic materials makes geopolymers suitable for catalytic applications. This research works on preparing geopolymer catalysts utilizing two different types of Iraqi kaolin (white and red kaolin) with six different mixes. Additionally, the hydrochloric acid (2M) treatment was conducted on the geopolymer base kaolin to increase surface area, and catalytic activity (improving the adsorption capacity) makes geopolymer more suitable for catalyst applications. The characterization of the geopolymer involved techniques such as XRD, XRF, FTIR, and BET. FTIR results showed changes in OH group structures (increase Brønsted & Lewis acid sites) essential for catalyst applications. XRD results indicated the presence of zeolite and Annite-phase along with amorphous phases. BET analysis of large increased surface area and pore size in acid-treated geopolymers. This research suggests the potential for improving inexpensive geopolymer catalysts, opening the door to cost-effective, sustainable, and high-performance catalysts for use in industries requiring porous materials and heavy oil processing, and paving the way for a greener and more environmentally conscious future. [ABSTRACT FROM AUTHOR]

Alzheimer’s disease (AD) stands as the most prevalent form of dementia affecting elderly individuals and ranks as the sixth leading cause of death globally. The pathological hallmarks of AD involve the formation of beta-amyloid plaques and neurofibrillary tangles in the brains of affected individuals, contributing to progressive brain degradation. This study aimed to utilize molecular modeling methods as a theoretical approach to explore the inhibition of beta-amyloid plaques and neurofibrillary tangles. Beta-amyloid and tau receptors were employed to carry out molecular docking with the ligands, including curcumin, memantine, nicotine, and caffeine. The selected compounds demonstrated minimum binding affinity and interactions with the active sites of the receptors while docking studies were performed. Notably, molecular interactions of the receptor complexes with curcumin compounds exhibited prominence in number. Curcumin, known for its antioxidant, anti-inflammatory, and lipophilic properties, has shown promise in enhancing cognitive function in AD patients. The findings of this study highlight the potential for further research aimed at developing improved drugs based on curcumin for the treatment of AD. [ABSTRACT FROM AUTHOR]

The highly dispersed AgI NPs on hierarchical In 2 S 3 hollow nanotube and the construction of AgI/In 2 S 3 Z-scheme heterojunction, which can not only increase active site exposure, but also improve its intrinsic activity. [Display omitted] • The In 2 S 3 /AgI Z-scheme heterojunction exhibits superior photodegradation activity for the decomposition of imidacloprid. • The highly dispersed AgI NPs on hierarchical In 2 S 3 hollow nanotube increase active site exposure. • The construction of AgI/In 2 S 3 Z-scheme heterojunction improve its intrinsic activity, facilitating excellent electron-hole pairs separation efficiency. • A possible photocatalytic mechanism and decomposition pathway of imidacloprid are speculated. Increasing the exposure of active sites and improving the intrinsic activity are necessary considerations for designing a highly efficient photocatalyst. Herein, an In 2 S 3 /AgI stable Z-scheme heterojunction with highly dispersed AgI nanoparticles (NPs) is synthesized by the mild self-templated and in-situ ion exchange strategy. Impressively, the optimized In 2 S 3 /AgI-300 Z-scheme heterojunction exhibits superior photodegradation activity (0.020 min−1) for the decomposition of insecticide imidacloprid (IMD), which is extremely higher than that of pure In 2 S 3 (0.002 min−1) and AgI (0.013 min−1). Importantly, the three-dimensional excitation-emission matrix (3D EEMs) fluorescence spectra, high-resolution mass spectrometry (HRMS), the photoelectrochemical tests, radical trapping experiment, and electron spin resonance (ESR) technique are performed to clarify the possible degradation pathway and mechanism of IMD by the In 2 S 3 /AgI-300 composite. The enhanced photocatalytic performance is attributed to the highly dispersed AgI NPs on hierarchical In 2 S 3 hollow nanotube and the construction of In 2 S 3 /AgI Z-scheme heterojunction, which can not only increase active site exposure, but also improve its intrinsic activity, facilitating rapid charge transfer rate and excellent electron-hole pairs separation efficiency. Meanwhile, the practical application potential of the In 2 S 3 /AgI-300 composite is systematically investigated. This study opens a new insight for designing catalysts with high photocatalytic performance through a convenient approach. [ABSTRACT FROM AUTHOR]

Hexachlorocyclohexane (HCH) is one of the most widely used insecticides, which is included in the list of persistent organic pollutants. The genes involved in HCH degradation are known as lin genes. linA codes for the enzyme HCH dehydrochlorinase, which is a type of lyase dehalogenase and catalyzes the first step of dehydrochlorination of α-, γ- and δ-HCH. It is important to understand the phylogeny of lyase dehalogenases, as they are involved in the degradation of various xenobiotics. Lyase dehalogenases are underrepresented in the database. Homology search suggested that HCH dehydrochlorinase shares similarities with bile-acid 7-alpha dehydratase, scytalone dehydratase, ketosteroid isomerase, nuclear transport factor 2, and biphenyl 2,3 dioxygenase. This similarity is supported by secondary structure, homology modeling, and catalytic motif prediction. The catalytic site residues of HCH dehydrochlorinase are similar to bile-acid 7-alpha dehydratase and scytalone dehydratase. Dichloromethane dehalogenase shares homology with glutathione S-transferases and maleylacetoacetate isomerase. This similarity is further supported by the presence of similar glutathione binding sites and similar secondary structures. This study provides evidence that HCH dehydrochlorinase may have evolved from the enzymes having dehydratase activity and dichloromethane dehalogenase from the theta class of glutathione S-transferase. This study also identified key catalytic residues that can be mutated to make more efficient HCH and dichloromethane-degrading enzymes that can be used for enzymatic bioremediation. [ABSTRACT FROM AUTHOR]

Cytochrome P450 monooxygenases (CYPs; P450s) are a superfamily of heme-containing enzymes that are recognized for their vast substrate range and oxidative multifunctionality. CYP107 family members perform hydroxylation and epoxidation processes, producing a variety of biotechnologically useful secondary metabolites. Despite their biotechnological importance, a thorough examination of CYP107 protein structures regarding active site cavity dynamics and key amino acids interacting with bound ligands has yet to be undertaken. To address this research knowledge gap, 44 CYP107 crystal structures were investigated in this study. We demonstrate that the CYP107 active site cavity is very flexible, with ligand binding reducing the volume of the active site in some situations and increasing volume size in other instances. Polar interactions between the substrate and active site residues result in crucial salt bridges and the formation of proton shuttling pathways. Hydrophobic interactions, however, anchor the substrate within the active site. The amino acid residues within the binding pocket influence substrate orientation and anchoring, determining the position of the hydroxylation site and hence direct CYP107's catalytic activity. Additionally, the amino acid dynamics within and around the binding pocket determine CYP107's multifunctionality. This study serves as a reference for understanding the structure–function analysis of CYP107 family members precisely and the structure–function analysis of P450 enzymes in general. Finally, this work will aid in the genetic engineering of CYP107 enzymes to produce novel molecules of biotechnological interest. [ABSTRACT FROM AUTHOR]

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Copyright of Inorganic Chemicals Industry is the property of Editorial Office of Inorganic Chemicals Industry and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Catalyst surface control is of great importance considering that a catalytic reaction initially starts with surface atoms’ interaction with reactant molecules. In the present study, we synthesized the Ni-Al2O3 dry reforming of methane (DRM) catalyst via the spray-pyrolysis-assisted evaporation-induced self-assembly (EISA) method in order to systematically investigate catalyst surface change as controlled by composition segregation. The present results showed that segregation in the Ni-Al2O3 catalyst had successfully occurred by the post-annealing process and that the segregated Ni nanoparticles were located on the catalyst surface with simultaneous reduction to metal. The size of the surface Ni nanoparticles was highly dependent on the post-annealing temperature, whereas the electronic properties did not consistently align with the trend of particle-size growth, indicating that the particle-growth mechanism underwent alterations from segregation to sintering as the temperature was increased. In other words, when the reduction temperature for metal segregation is excessively high, particle-growth on the external catalyst surface, as induced by post-annealing, is primarily attributable to particle sintering rather than to metal segregation. This phenomenon directly results in decreased Ni surface density. The catalytic DRM reaction revealed that due to sintering, the catalytic performance did not align with the trend of Ni particle-size growth, and the conversion of CH4/CO2 was closely associated with Ni surface density. This information will offer valuable insight to future research focused on development of Ni-based catalysts for DRM reactions.

This study aims to find an eco-friendly dual material to apply toward energy and antibacterial industry, and to identify their active sites. Cu0.1Zn0.9O nanoparticles (NPs) containing 10 % Cu ions into ZnO framework are synthesized using a facile hydrothermal method, and 10, 20, 30, or 40 nm-sized Ag NPs are loaded to obtain Ag@Cu0.1Zn0.9O particles. From the time-dependent increase in photocurrent density, it is confirmed that the Ag NPs has a photoelectron harvesting ability. Unlike ZnO and Cu0.1Zn0.9O, the Ag@Cu0.1Zn0.9O catalyst well splits water to generate hydrogen. Particularly, the catalyst loaded with 30 nm Ag NPs achieves the highest hydrogen production efficiency of 424.54 μmolg−1. This proves that the active sites generating hydrogen during water splitting are the Ag NP surfaces grafted onto the conduction band of the Cu0.1Zn0.9O particles. Contrastingly, antibacterial performances against Bacillus manliponensis are expressed in all samples of ZnO, Cu0.1Zn0.9O, and Ag@Cu0.1Zn0.9O. The antibacterial performance for the Ag NP-loaded sample slightly increases but it is not significant, indicating that the active site exhibiting the antibacterial activity is the hole+ of the valence band of Cu0.1Zn0.9O. In the end, this study revealed that the advantageous photocatalytic activity does not always express effective antibacterial activity because the active sites exhibiting photocatalytic and antibacterial properties may not be the same.

Oligopeptide (AYAPE, AYP) has been isolated from Isochrysis Zhanjiangensis and it has been proven to have good biological activity potential, but its structural characteristics and structure-activity are not yet very clear. As an oligopeptide of five amino acids, the structural characteristics of AYP are the key factors of its activity. Therefore, through evaluating the antioxidant mechanism and stress degree of AYP in different cells, the active action sites were analyzed to explain the antioxidant structure activity relationship of AYP. The results indicate that under oxidative stress, 50 μM AYP can restore 78.53 % of cell viability. AYP through NF-κB and MAPK signaling pathways inhibit inflammation and cell apoptosis. And then, it activates Nrf2/Keap1 pathway, promotes Nrf2 nuclear transfer, and increases the expression of antioxidant enzymes, thus exerting antioxidant effects. In addition, in order to further explore the structure activity relationship of AYP, quantum mechanics and molecular docking were combined for analysis. The results showed that tyrosine, alanine, proline, and glutamic acid contained in AYP can all contribute to antioxidant activity, and the key amino acids that mainly play an antioxidant role are tyrosine and alanine. Therefore, this study provides a new idea for the rational design of marine oligopeptides based on the activity mechanism in the application of food and health products.

In this study, the hydrophobic modification of coal gasification fly ash (FA) was investigated given the adverse effects of surface hydrophilic structures on the material field. The surface of FA was modified using stearic acid (SA), which successfully altered its hydrophilic structure. When the contact angle of S-FA increased from 23.4° to 127.2°, the activation index increased from 0 to 0.98, the oil absorption decreased from 0.564 g/g to 0.510 g/g, and the BET-specific surface area decreased from 13.973 m2/g to 3.218 m2/g. The failure temperature of SA on the surface of S-FA was 210 °C. The adsorption mechanism of FA was analyzed using density functional theory (DFT) and molecular dynamics (MD). The adsorption of water molecules by FA involved both chemical and physical adsorption, with active adsorption sites for Al, Fe, and Si. The adsorbed water molecules on the surface of FA formed hydrogen bonds with a bond length of 1.5–2.5 Å, leading to agglomeration. In addition, the long alkyl chain in SA mainly relied on the central carbon atom in the (-CH3) structure to obtain electrons in different directions from the H atoms in space, increasing the Coulomb repulsion with the O atoms in the water molecule and thereby achieving the hydrophobic effect. In the temperature range of 298 K to 358 K, the combination of FA and SA became stronger as the temperature increased.