Molecular Catalysis最新文献

{"title":"Sulfonate(SO3-)-built-in phosphines for Pd-catalyzed aminocarbonylation/hydroxycarbonylation of alkynes under acid-additive free condition","authors":"Long-Gen Hu ,&nbsp;Guo-Sheng Zhang ,&nbsp;Guang-Hui Shi ,&nbsp;Jian-Guo Qian ,&nbsp;Hai-Jing Wang ,&nbsp;Ye Liu","doi":"10.1016/j.mcat.2025.115321","DOIUrl":"10.1016/j.mcat.2025.115321","url":null,"abstract":"<div><div>The Pd-catalyzed aminocarbonylation as well as hydroxycarbonylation of terminal alkynes was achieved with aid of a sulfonate-built-in zwitterionic phosphine (<strong>L2</strong>), under acid-additive free condition. With <strong>L2</strong>-Pd(OAc)₂ catalytic system, the terminal alkynes smoothly converted to the corresponding <em>α,β</em>-unsaturated carbonyl compounds (amides or carboxylic acids) in moderate to excellent isolated yields, with 100 % branched regio-selectivity. It was believed that <strong>L2</strong> with the matched steric-demand and the bulit-in-SO₃^--unit not only tuned the catalytic performance of Pd(OAc)₂ to activate CO and alkyne but also exhibited the synergetic activating ability towards the nucleophiles of (primary/secondary) amines or H₂O via developing hydrogen-bond interaction, which facilitated the observed successful carbonylation. It means the developed <strong>L2</strong>-Pd(OAc)₂ system could serve as a bifunctional catalyst.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"585 ","pages":"Article 115321"},"PeriodicalIF":3.9,"publicationDate":"2025-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144605712","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Vernicia montana seed shell-derived solid acid for heterogeneous catalytic transesterification from Waste Cooking Oil to biodiesel: An artificial neural network-guided and sustainable approach","authors":"Jian Kang ,&nbsp;Suqin Wu ,&nbsp;Chaowei Zhao ,&nbsp;Yichen Zou ,&nbsp;Qilong Du ,&nbsp;Zhenwei Yuan ,&nbsp;Jing Chen ,&nbsp;Jinzhu Chen ,&nbsp;Wanming Xiong","doi":"10.1016/j.mcat.2025.115349","DOIUrl":"10.1016/j.mcat.2025.115349","url":null,"abstract":"<div><div>Renewable energy has attracted widespread interest for fuel resources and environmental concerns. In this work, an eco-friendly novel catalyst (VSCS) was prepared from Vernicia montana seed shell via direct sulfonation. Subsequently, the catalytic performance was evaluated through the transesterification. The catalyst was characterized in order to elucidate the relationship between its catalytic performance and physicochemical structure. The VSCS catalyst achieved a high biodiesel yield (&gt;90%) for glyceryl trioleate and Waste Cooking Oil (WCO). The catalyst possesses a considerable number of stable -SO₃H, a sufficient quantity of -COOH, and exhibits a high acid content. Consequently, a 98.58% yield of biodiesel for WCO was obtained via VSCS 450 °C catalysis, and it reached 99.70% at the optimal conditions (catalyst amount of 9.6 wt.%, WCO/MeOH molar ratio of 1:30, at 120 °C for 8 h). Furthermore, an artificial neural network (ANN) model demonstrated the excellent performance for the prediction of FAME yield. Mechanism analysis shows that the synergistic effect of oxygen-containing group and sulfonic acid group, as well as facilitate physical adsorption, greatly facilitates transesterification. Green metrics indicated its sustainability, with low E-factor (0.609), high atom economy (90.60%) and desirable RME (0.621).</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"585 ","pages":"Article 115349"},"PeriodicalIF":3.9,"publicationDate":"2025-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144605765","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and evaluation of promoted Ni catalysts for enhanced hydrogen production in dry reforming of methane: A response surface methodology study","authors":"Abdulaziz A.M. Abahussain ,&nbsp;Saba A. Aladeemy ,&nbsp;Omalsad H. Odhah ,&nbsp;Ghzzai Almutairi ,&nbsp;Khaled M. Banabdwin ,&nbsp;Ahmed A. Ibrahim ,&nbsp;Salwa B. Alreshaidan ,&nbsp;Tahani Saad Algarni ,&nbsp;Ahmed Elhag Abasaeed ,&nbsp;Rashid Mehmood ,&nbsp;Ahmed S. Al-Fatesh","doi":"10.1016/j.mcat.2025.115327","DOIUrl":"10.1016/j.mcat.2025.115327","url":null,"abstract":"<div><div>Dry reforming methane (DRM) is a method that produces hydrogen, which is highly promotional and environmentally relevant. In addition to providing a route to cleaner energy production via hydrogen fuel, it offers a double environmental advantage by utilizing two powerful greenhouse gases at the same time: CO₂ and CH₄. The DRM at 700 °C was tested using a series of 5 % Ni-based catalysts promoted with 1 % Rh, La, Au, and Sm and supported on alumina. The catalysts were prepared via the impregnation method. The textural qualities, reducibility, structural features, basicity, carbon deposition, morphology, and surface chemical states were examined using N₂ physisorption, H₂-TPR, XRD, CO₂-TPD, Raman spectroscopy, TEM, and XPS. Rh addition significantly increased the catalytic activity, resulting in the highest H₂ and CO yields (approximately 60 % and 70 %, respectively) and an H₂/CO ratio of 0.85. However, when compared to the unpromoted 5Ni/Al₂O₃ catalyst, the addition of La, Au, and Sm resulted in a decline in catalytic performance, highlighting the selectivity of promoter effectiveness. According to characterization investigations, La, Au, and Sm promotion increased coke deposition, which was validated by Raman spectroscopy, while Rh promotion promoted higher reducibility and improved the dispersion of Ni nanoparticles. TEM investigation of the spent 5Ni-Rh/Al₂O₃ catalyst revealed that carbon nanotubes and nanofibers encapsulated the active sites. XPS analysis revealed the presence of NiAl₂O₄ species in both fresh 5Ni/Al₂O₃ and 5Ni-Rh/Al₂O₃ catalysts. The Rh-promoted catalyst showed a modest shift towards higher binding energies, indicating improved metal-support interactions. Using response surface methods, this study examines how temperature, space velocity (SV), and the ratio of CH₄ to CO₂ affect the CO and H₂ yields and their ratios. The findings indicate that the most important component is temperature, which significantly increases the CO and H₂ output. These yields are also improved by lowering SV and the CH₄/CO₂ ratio. As a result, the H₂/CO ratio increased with higher temperature and lower SV, but it also increased with both temperature and CH₄/CO₂. In DRM, the ideal conditions for the 1 % Rh-promoted Ni catalyst were determined through numerical optimization, yielding over 95 % H₂ yield. The experimental findings closely matched the theoretical expectations.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"585 ","pages":"Article 115327"},"PeriodicalIF":3.9,"publicationDate":"2025-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144605713","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Biotransformation of xylan isolated from sunflower meal into xylo-oligosaccharides using endo-xylanase immobilized on oxidized nanocellulose","authors":"Katarina Katić ,&nbsp;Katarina Banjanac ,&nbsp;Milica Veljković ,&nbsp;Milica Simović ,&nbsp;Milena Milošević ,&nbsp;Sebastjan Nemec ,&nbsp;Aleksandar Marinković ,&nbsp;Dejan Bezbradica","doi":"10.1016/j.mcat.2025.115340","DOIUrl":"10.1016/j.mcat.2025.115340","url":null,"abstract":"<div><div>In recent years, oxidized nanocellulose (Ox-CNC), obtained <em>via</em> periodate oxidation, has been widely used in foods, cosmetics, and biomedical fields due to its unique characteristics such as biodegradability, antimicrobial activity, non-toxicity, crystalline structure, and presence of reactive dialdehyde groups on its surface. Herein, a novel sustainable, cost-effective, and clean approach using xylanases enzyme preparation ROHALASE® SEP-VISCO immobilized on Ox-CNC was applied and utilized for the transformation of xylan, isolated from agro-food waste, into xylo-oligosaccharides (XOS), considered as emerging prebiotics. The study has confirmed the efficient covalent immobilization of xylanase onto the obtained dialdehyde-modified cellulose nanocrystals (Ox-CNC) with the yield of xylanase immobilization of 55 %. The highest specific activity of the immobilized xylanase (1.5 IU/mg proteins) was achieved in optimal conditions: initial enzyme concentration of 400 mg/g of support, pH of 9.5, and a reaction time of 3 h. This study proved concept of the application of cellulose nanomaterials in green processes for the production of potential prebiotics from agro-food waste since immobilized enzyme was applied in reaction with xylan obtained by fractionation of sunflower meal (SFM). Ox-CNC-xylanase demonstrated an XOS productivity yield of 31 % based on the total SFM xylan content after 3 h. Additionally, the prebiotic activity was confirmed in a microbiological test within which the resulting mixture rich in XOS selectively stimulated the growth of some commensal gut microbes (<em>Lactiplantbacillus plantarum 299v, Lacticaseibacillus rhamnosus GG</em> and <em>Saccharomyces boulardii CBS 5926</em>) in comparison with pathogenic species (<em>Escherichia coli ATT 25,922</em>).</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"585 ","pages":"Article 115340"},"PeriodicalIF":3.9,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144605711","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Efficient hydrogenation of dinitronaphthalene to diaminonaphthalene over Pt-Ru-FeOX/C catalyst: Mechanistic and kinetic studies","authors":"Weixing Ming ,&nbsp;Zhankuo Guo ,&nbsp;Dong Liu ,&nbsp;Yanan Zhao ,&nbsp;Dongmao Yan ,&nbsp;Tingwang An ,&nbsp;Lu Ji ,&nbsp;Wei Wei ,&nbsp;Ge Xu","doi":"10.1016/j.mcat.2025.115339","DOIUrl":"10.1016/j.mcat.2025.115339","url":null,"abstract":"<div><div>Catalytic hydrogenation for synthesizing naphthalene diamine is eco-friendly, but developing efficient catalysts remains great challenges. In this work, the efficient conversion of dinitronaphthalene to diaminonaphthalene was achieved over a Pt-Ru-FeO_X nanocluster catalyst supported on activated carbon, which was synthesized via a deposition method. 1,5-dinitronaphthalene (1,5-DNN) attained complete conversion with a selectivity of 98.73 % towards 1,5-diaminonaphthalene (1,5-DAN), resulting in a yield rate of 25.85 mmol/g_metal·s over 1.2Pt-0.2Ru-0.4FeO_X/C catalyst. The catalyst showed remarkable stability while maintaining high activity over five cycles (yield rate &gt; 23.98 mmol/g_metal·s). Combined characterization (XPS, H₂-TPR, Color change of WO₃) and density functional theory (DFT) calculations revealed that the improved performance arose from the enhancing the adsorption and dissociation of H₂, favoring the adsorption for -NO₂ groups of 5-nitro-1-naphthylamine and 1,5-DNN. The tandem reaction pathway from 1,5-DNN to 1,5-DAN via intermediate 5-nitro-1-naphthylamine was clarified through LC-MS, FT-IR, and NMR analyses. Furthermore, the kinetics were elucidated to provide a profound understanding of the reaction mechanism and rate-determining steps. The research showed the Pt-Ru-FeO_X catalytic system excels in hydrogenation of various aromatic dinitrocompounds, demonstrating its wide applicability.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"585 ","pages":"Article 115339"},"PeriodicalIF":3.9,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144596228","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Polarization mechanism and piezo-photocatalytic application of ferroelectric materials","authors":"Yanjun Chen ,&nbsp;Longqiang He ,&nbsp;Yongjun Wang ,&nbsp;Yanmei Li ,&nbsp;Xiaohua Wang ,&nbsp;Dapeng Hong ,&nbsp;Haitao Wu ,&nbsp;Ze Wu ,&nbsp;Lianwei Shan","doi":"10.1016/j.mcat.2025.115338","DOIUrl":"10.1016/j.mcat.2025.115338","url":null,"abstract":"<div><div>The escalating energy crisis and environmental pollution necessitate the exploration of innovative energy conversion paradigms beyond traditional fossil fuels. The practical application of photocatalytic technology is hindered by challenges such as the rapid recombination of photogenerated charge carriers and the lack of activity under dark conditions. Piezo-photocatalytic technology, which integrates mechanical and chemical energy conversion through ferroelectric materials, offers a new approach to enhance catalytic efficiency. Its spontaneous polarization, arising from the non-coincidence of positive and negative charge centers can create a stable internal built-in electric field. This field effectively separates photogenerated charge carriers, thereby inhibiting their recombination and significantly enhancing catalytic reaction efficiency. This review focuses on the intrinsic polarization state characteristics of ferroelectric materials, elucidating the domain structure response driven by external fields, single-domain anisotropy, and depolarization fields. It emphasizes the regulation of polarization fields in heterojunction interface engineering, defect engineering, and phase boundary engineering, and reviews their application potentials in environmental remediation, energy conversion, and biomedicine. The aim is to provide a theoretical framework and technical pathway for the design of multi-field coupled catalysis based on ferroelectric materials.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"585 ","pages":"Article 115338"},"PeriodicalIF":3.9,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144596229","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Regulation of enzymatic activity and NADPH supply for efficient biosynthesis of phycocyanin in Escherichia coli","authors":"Xin Chen ,&nbsp;Menghan Chi ,&nbsp;Jingjing Du ,&nbsp;Hongda Guo ,&nbsp;Yabin Zhao ,&nbsp;Kangning Lv ,&nbsp;Shuo Wang ,&nbsp;Zhihong Tang ,&nbsp;Wenjun Li ,&nbsp;Baosheng Ge","doi":"10.1016/j.mcat.2025.115334","DOIUrl":"10.1016/j.mcat.2025.115334","url":null,"abstract":"<div><div>Phycocyanobilin (PCB) offers not only unique blue color but also excellent antioxidant and photosensitizing properties, which can be widely used in the field of food and medicine. However, the biosynthesis of PCB using genetically engineered <em>E. coli</em> has been plagued by low yield due to the lower enzymatic activity and substrate/NADPH supply. In this study, two key genes of Ho1 and PcyA from different sources were screened for efficient biosynthesis of PCB, and the glucose dehydrogenase (GDH) were also introduced to accelerate the NADPH regeneration in <em>E. coli</em>. The construct can enhance the yield of PCB to 9.5 mg/L. After optimization, the PCB yield was increased to 29.43 mg/L in 5 L fermenter using the feeding batch strategy. Furthermore, an <em>in vitro</em> PCB catalytic synthesis system was constructed, which can result in a PCB yield as 19.9 mg/L in 3.5 h. This study provides useful strategies for efficient PCB synthesis using genetical techniques.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"585 ","pages":"Article 115334"},"PeriodicalIF":3.9,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144596226","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Evaluating the catalytic performance of various metal oxides in lignin depolymerization: Focus on Bi2O3 for bio-oil production","authors":"Wenjing Xu,&nbsp;Haowen Tang,&nbsp;Yudian Zhang,&nbsp;Jiaxin Liu,&nbsp;Xiaoli Gu","doi":"10.1016/j.mcat.2025.115335","DOIUrl":"10.1016/j.mcat.2025.115335","url":null,"abstract":"<div><div>Catalytic hydrogenolysis of lignin to high value-added chemicals has been a hot topic in recent years. Metal oxide catalysts are prepared by the co-precipitation method. Bi₂O₃ exhibits unique advantages in catalyzing lignin depolymerization for bio-oil production, demonstrating high selectivity in cleaving ether bonds within the lignin structure.The purpose of this study is to compare the performance of bismuth metal with several other metals for the catalytic hydrogenolysis of lignin. Based on the response surface methodology (RSM), the catalytic abilities of several metal oxides for the preparation of bio-oil from lignin under optimal conditions were determined as follows: NiO (77.18 wt %) ≈ Bi₂O₃ (77.04 wt %) &gt; Co₃O₄ (71.12 wt %) &gt; CeO₂ (61.39 wt %); However, comparable performance can be achieved with significantly lower amounts of Bi₂O₃ catalysts. Gas chromatography-mass spectrometry (GC–MS) analysis demonstrated that Bi₂O₃-catalyzed product contained 66.45 wt % yield of phenolic compounds, significantly higher than those catalyzed by other metal oxides. Notably, the combined yield of creosol (G2) and vanillin (G3) reached 21.36 wt %, representing the highest value among all catalysts tested. Scanning electron microscopy (SEM) and Fourier transform infrared spectroscopy (FTIR) spectra showed that the components in the lignin depolymerization system were uniformly dispersed in the presence of Bi₂O₃ catalyst, which contributed to the cleavage of ether bonds and promoted the generation of a large amount of phenolic compounds. The interactive effects of temperature, time and catalyst dosage on the catalytic hydrogenolysis of lignin and the effect of the addition of the hydrogen donor, formic acid, on the depolymerization were also analyzed. Finally, the recoverability test showed that the catalytic performance of Bi₂O₃ remained active and stable after five consecutive recovery runs.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"585 ","pages":"Article 115335"},"PeriodicalIF":3.9,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144588360","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Highly efficient hydrogenation of furfural to 2-methylfuran over Cu-Ce/NAC catalysts: New insights into cerium promoter","authors":"Ren Zhou ,&nbsp;Yanhong Quan ,&nbsp;Jun Ren","doi":"10.1016/j.mcat.2025.115341","DOIUrl":"10.1016/j.mcat.2025.115341","url":null,"abstract":"<div><div>A series of Cu_yCe/NAC-7 catalysts with different Cu/Ce molar ratio were prepared by the wet-impregnation process and used in the liquid hydrogenation of furfural (FF) to 2-methylfuran (2-MF). In all cases, the selectivity of 2-MF showed a tendency of first increase and then decline with the Cu/Ce molar ratio increasing from 10 to 30, while a complete conversion of FF was achieved regardless of the Cu/Ce ratio. The Cu₂₀Ce/NAC-7 catalyst showed the maximum 2-MF yield of 98.3 % with reliable stability even after 5 cycles, superior than Cu/NAC-7 and the reported Cu-based catalysts, which was mainly attributed to the higher concentration of Cu⁺ species with enhanced stability induced by Ce³⁺/Ce⁴⁺ redox cycling (Cu²⁺ +Ce³⁺ ⇋ Cu⁺ +Ce⁴⁺). Notably, it was found that the 2-MF yield exhibited positively linear correlations with the surface concentration of Cu⁺, which acted as the active sites in the Cu_yCe/NAC-7 catalysts for the reaction. Therefore, the work provided a facile strategy to develop highly efficient and stable Cu-based catalysts through introducing a metal additive for the hydrogenation of FF to 2-MF.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"585 ","pages":"Article 115341"},"PeriodicalIF":3.9,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144596227","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The crystallographic active sites analysis of Lumbricus rubellus worm derived protein-based bio-organic electrocatalyst","authors":"Purnami Purnami ,&nbsp;Willy Satrio Nugroho ,&nbsp;Wresti L. Anggayasti ,&nbsp;N.M. Dwidiani ,&nbsp;I.N.G. Wardana","doi":"10.1016/j.mcat.2025.115336","DOIUrl":"10.1016/j.mcat.2025.115336","url":null,"abstract":"<div><div>Organic electrocatalyst is a promising solution to support metal-free green hydrogen production. Dexa's Laboratory of Biomolecular Sciences (DLBS-1033) as a <em>L. Rubellus</em> worm derived protein based bio-organic electrocatalyst has shown remarkable stability. However, the location of its active sites has not been understood. This study aims to understand the surface reaction of DLBS-1033 bio-organic by mapping the active sites through Crystallographic technique. The active sites mapping was performed based on electron density using Fourier synthesis method from X-ray diffraction (XRD) data. The structure and performance confirmation through also have been performed to relate the kinetics with surface reaction. This study found the active sites of DLBS-1033 is a catalytic triad comprises of imidazole ring containing histidine, negatively charged aspartate, and polar nucleophilic serine. The active sites contribute to hydrogen evolution reaction (HER) are at high electron density area. However, the polar area with lower electron density accounts for water molecules binding which increases the surface area reaction of the bound water molecules. Both active sites cooperates at the interface with electrolyte to weakens water intermolecular bond by provide electrostatic shear stress. Therefore, DLBS-1033 is a bio-organic electrocatalyst with multi-role dual active sites.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"585 ","pages":"Article 115336"},"PeriodicalIF":3.9,"publicationDate":"2025-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144580308","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}