Molecular Catalysis最新文献

{"title":"A MOF-precursor strategy to carbon-coated Ni-based bimetallic catalysts for the selective hydrogenation of acetylene","authors":"Kewei Zhang ,&nbsp;Changjian Liao ,&nbsp;Xinhong Han ,&nbsp;Kuo Sun","doi":"10.1016/j.mcat.2025.115692","DOIUrl":"10.1016/j.mcat.2025.115692","url":null,"abstract":"<div><div>Ethylene is a core raw material in the petrochemical industry. During the cracking production process, acetylene is inevitably produced, which seriously affects the subsequent polymerization. Consequently, the selective front-end hydrogenation catalytic removal of acetylene is imperative, and the efficacy of the catalyst is paramount in this regard. Herein, bimetallic NiM@C (<em>M</em> = Co, Cu, Fe, Mn, Zn) catalysts were synthesized by pyrolyzing metal-organic framework (MOF) precursors. During pyrolysis, the MOF framework undergoes thermal transformation, with organic ligands forming a uniform carbon layer that effectively safeguards the in-situ formed bimetallic active sites. The obtained alloy catalyst features a high specific surface area and a complete carbon layer, ensuring effective acetylene adsorption during the hydrogenation process while suppressing excessive ethylene adsorption. The formation of NiM alloy ensures the geometric isolation of Ni. Coupled with electronic synergy, this ensures excellent selectivity at high conversion rates. Additionally, the outer carbon layer retains the features of the original MOF, endowing the catalysts with excellent dispersion to facilitate rapid ethylene desorption post-reaction. Notably, NiZn@C exhibits the optimal conversion-selectivity balance: with the smallest nanoparticle size (6.1 nm) and strong electronic interaction, it achieves 95% acetylene conversion while maintaining 96% ethylene selectivity. It provides a certain theoretical basis and experimental evidence for the construction and design of high-performance acetylene selective hydrogenation catalysts.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"591 ","pages":"Article 115692"},"PeriodicalIF":4.9,"publicationDate":"2026-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145922425","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":"Promoting CO2 conversion to dimethyl carbonate with N- and S-assisted defect-modulated CeO2 nanomaterials","authors":"Niladri Maity ,&nbsp;Norah Al-Fayez ,&nbsp;Samiyah A. Al-Jendan ,&nbsp;E.A. Jaseer ,&nbsp;Nagendra Kulal","doi":"10.1016/j.mcat.2025.115696","DOIUrl":"10.1016/j.mcat.2025.115696","url":null,"abstract":"<div><div>Direct synthesis of dimethyl carbonate (DMC) from CO₂ and methanol is thermodynamically challenging and requires catalysts with finely tuned surface properties. In this work, we present the design and synthesis of a series of nitrogen- and sulfur-assisted, defect-modulated ceria nanorods (N_XCeO₂-NR and S_XCeO₂-NR) to tailor oxygen vacancy density, Ce³⁺ concentration, surface acidity, and basicity, to assess their catalytic performance in DMC synthesis. The nanomaterials were comprehensively characterized by Raman spectroscopy, powder X-ray diffraction (PXRD), X-ray photoelectron spectroscopy (XPS), high-resolution transmission electron microscopy (HR-TEM), Brunauer–Emmett–Teller (BET) surface analysis, and temperature-programmed desorption (TPD) of CO₂ and NH₃. Compared to pristine nanorod CeO₂ (CeO₂-NR) and nanopolyhedron CeO₂ (CeO₂-NP), the defect-modulated materials displayed markedly enhanced catalytic activity. Specifically, N₆CeO₂-NR and S₆CeO₂-NR achieved the highest DMC productivity of 66.4 and 63.3 mmol <span><math><mrow><msubsup><mi>g</mi><mrow><mtext>cat</mtext></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msubsup><mspace></mspace><msup><mrow><mi>h</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span>, respectively, with nearly 100% selectivity under moderate reaction conditions in the presence of a dehydrating reagent 2-cyanopyridine (2-CP). The remarkable performance of N₆CeO₂-NR and S₆CeO₂-NR can be attributed to their significantly improved surface properties, including balanced acidity, basicity, elevated Ce³⁺ ion concentration, and increased oxygen vacancy density. These enhancements, which distinguish them from the pristine CeO₂, were confirmed through detailed analyses using TPD, XPS, and Raman spectroscopy. These findings highlight N- and S-assisted defect-engineered CeO₂ nanomaterials as a promising class of catalysts for DMC synthesis.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"591 ","pages":"Article 115696"},"PeriodicalIF":4.9,"publicationDate":"2026-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921910","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":"Enhanced catalytic performance of the graphene supported Cu-based cluster for CO2 hydrogenation to ethanol: The role of single-atom Co and Fe doping","authors":"Xuhui Wang ,&nbsp;Yiwei Su ,&nbsp;Jinxian Zhao ,&nbsp;Fuzhen Wang ,&nbsp;Zhengnan Cao","doi":"10.1016/j.mcat.2025.115671","DOIUrl":"10.1016/j.mcat.2025.115671","url":null,"abstract":"<div><div>The hydrogenation of CO₂ to ethanol can both alleviate climate problems and solve energy issues. However, due to the easy formation of by-products such as methane and methanol during the reaction, the selectivity for ethanol remains low. In this study, Cu₄ cluster loaded on graphene (Cu₄/SVG) was designed by density functional theory (DFT) calculations. To enhance ethanol selectivity, single–atom Co and Fe doped into Cu₄/SVG catalyst were marked as CoCu₃/SVG and FeCu₃/SVG, respectively. The results showed that Co and Fe doping enhanced the adsorption of species and acted as the active sites. The studies on the reaction mechanism have shown that CoCu₃/SVG reduced the energy barrier by 28.4 kJ/mol and FeCu₃/SVG slightly increased the energy barrier by 2.4 kJ/mol, but both catalysts effectively inhibited the formation of by-products of methane and methanol. The results of microkinetic analysis indicate that the doping of Co and Fe effectively enhances the ethanol formation rate, while suppressing the production of methanol and methane, thus making ethanol the optimal product. Electronic structure analysis demonstrated that the incorporation of Fe and Co enhanced the electron transfer capability, which significantly promoted the adsorption and activation of CO₂ and improved the stability of the catalyst. These findings provide critical insights into the rational design of high-performance catalysts for selective CO₂ hydrogenation to ethanol.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"591 ","pages":"Article 115671"},"PeriodicalIF":4.9,"publicationDate":"2026-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145838957","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":"Active centers of rare-earth zirconate catalysts for the vapor-phase dehydration of alkanediols","authors":"Taiga Harada,&nbsp;Enggah Kurniawan,&nbsp;Fumihiro Okusa,&nbsp;Rena Endo,&nbsp;Takayoshi Hara,&nbsp;Yasuhiro Yamada,&nbsp;Satoshi Sato","doi":"10.1016/j.mcat.2025.115673","DOIUrl":"10.1016/j.mcat.2025.115673","url":null,"abstract":"<div><div>The active center of rare-earth (RE) zirconate catalysts for the dehydration of seven alkanediols, such as 1,3-propanediol, 1,3-butanediol, 1,4-butanediol, 1,5-pentanediol, 2,4-pentanediol, 3-methyl-1,3-butanediol, and 2-methyl-2,4-pentanediol, was systematically unveiled. The correlation between the formation rate of dehydration products, i.e., unsaturated alcohols (UOLs), and their acid-base properties, corroborated by the poisoning experiments of the active centers, suggests that the active site for the dehydration of these alkanediols is a base-acid pair site. These sites were formed by the generation of oxygen vacancies resulting from the incorporation of RE into the ZrO₂ lattice structure. We also demonstrated that the same active site served as the active center for the dehydration of different alkanediols, regardless of the carbon chain length, the position of OH groups, or the presence or absence of methyl branching. Using the established active sites, it is also possible to calculate the turnover frequency for each alkanediol.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"591 ","pages":"Article 115673"},"PeriodicalIF":4.9,"publicationDate":"2026-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145838958","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":"Terbium and europium complexes with bispidine-based ligand as integrated luminescent thermometers and homogeneous catalysts","authors":"Anastasia V. Orlova ,&nbsp;Vladislava Yu. Kozhevnikova ,&nbsp;Alexander I. Dalinger ,&nbsp;Liubov O. Tcelykh ,&nbsp;Zhipeng Guo ,&nbsp;Yanan Zhu ,&nbsp;Sergey Z. Vatsadze ,&nbsp;Valentina V. Utochnikova","doi":"10.1016/j.mcat.2025.115660","DOIUrl":"10.1016/j.mcat.2025.115660","url":null,"abstract":"<div><div>Lanthanide complexes are widely used in both luminescent thermometry and catalysis, yet their integration into a single material remains a major challenge. Herein, we report novel terbium and europium complexes with a bispidine-based ligand conjugated to benzoic acid via a triazole linker. These complexes exhibit dual functionality: they act as homogeneous catalysts for the Michael addition reaction and simultaneously serve as ratiometric luminescent thermometers. The mixed-metal complex (Eu_0.1Tb_0.9)(L)(TFA)₂·H₂O demonstrates bright emission with quantum yields up to 56 %, and europium lifetime-based thermometry shows a relative sensitivity of 1.7 %/ °C with a temperature uncertainty below 0.5 °C. Notably, the catalytic activity arises only in the metal-ligand complex form, as neither the ligand nor lanthanide salts alone promote the reaction. To the best of our knowledge, this is the first report of a rare-earth complex combining homogeneous catalysis with luminescent thermometry in solution.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"591 ","pages":"Article 115660"},"PeriodicalIF":4.9,"publicationDate":"2026-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145838902","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":"Metal nanosites-confined hierarchical zeolite for enhanced formic acid dehydrogenation","authors":"Neslisah Ulus ,&nbsp;Volkan Sahin ,&nbsp;Marwen Elkamel ,&nbsp;Ozge Yuksel Orhan ,&nbsp;Hulya Yavuz Ersan","doi":"10.1016/j.mcat.2026.115714","DOIUrl":"10.1016/j.mcat.2026.115714","url":null,"abstract":"<div><div>The increasing demand for sustainable energy has made hydrogen important as a clean energy carrier. Formic acid (FA), a biomass-derived liquid, is a promising approach for hydrogen storage media due to its high hydrogen content. High-efficiency FA dehydrogenation is a challenging goal, particularly due to difficulties in catalyst design, such as the agglomeration of subnanometric metal nanostructures within porous support materials. In this study, hierarchical MFI zeolites were synthesized via seed-assisted crystallization using a multiple quaternary ammonium-based structure-guiding agent (SDA), and different types of metals (Pd, Co, Ni, and Cu) were confined via ethylenediamine-ligand protection. This integrated synthesis approach ensured the homogeneous positioning of metal nanosites (MNS) within the zeolite lattice structure, creating thermally stabilized nanosheets. The resulting catalysts were tested in FA dehydrogenation reactions, proving that this synthesis approach is effective in designing active and stable catalytic systems. Among these catalysts, Pd(0.2)@hMFI achieved the highest catalytic activity under optimized reaction conditions, obtaining a conversion frequency (TOF) of 1801.25 h^-1. The presence of secondary mesoporosity within the hierarchical structure improved mass transfer while enhancing the distribution of homogeneous subnanometric metal sites and their reusability. The catalyst retained &gt;90 % of its initial activity after 5 cycles, proving the stability and cost-effectiveness of hierarchical zeolite-based systems with embedded subnanometric active sites for energy applications. To support and improve the experimental data, machine learning models were developed to predict hydrogen production depending on catalyst type, temperature, time, and FA/SF ratio parameters. The XGBoost model achieved the highest accuracy (RMSE = 0.46 and R² = 0.998) among the tested models, demonstrating the effectiveness of ensemble learning for reliable H₂ prediction.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"591 ","pages":"Article 115714"},"PeriodicalIF":4.9,"publicationDate":"2026-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145973716","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":"Strong Lewis acidic sites assisted ultrathin ZnO/NaVO3 surface activation for efficient nucleophilic trifluoromethylation of ketones","authors":"Kuan Wang ,&nbsp;Yue Yang ,&nbsp;Xin-Peng Li ,&nbsp;Zhe Cao ,&nbsp;Mei-Jie Shi ,&nbsp;Zhen-Hong He ,&nbsp;Yi-Fan Tang ,&nbsp;Wen-Shuo Li ,&nbsp;Weitao Wang ,&nbsp;Huan Wang ,&nbsp;Hui Ma ,&nbsp;Zhao-Tie Liu","doi":"10.1016/j.mcat.2026.115701","DOIUrl":"10.1016/j.mcat.2026.115701","url":null,"abstract":"<div><div>Trifluoromethyl functional group (-CF₃) plays a significant role in the synthesis of fluorinated compounds due to its unique electronic effect and strong lipophilicity. However, the existing heterogeneous catalyst systems are subject to certain limitations in the trifluoromethylation process, including low catalytic efficiency, harsh reaction conditions, and the requirement of strong acids or bases. Herein, an ultrathin ZnO/NaVO₃ composite catalyst featuring strong Lewis acidic sites was rationally designed and synthesized to catalyze the trifluoromethylation of acetophenone, enabling the highly efficient selective synthesis of 1,1,1-trifluoro-2-phenylpropan-2-ol. Notably, the activation of ultrathin ZnO/NaVO₃ surface assisted by strong Lewis acidic sites effectively enhanced the trifluoromethylation reaction, achieving a 97 % yield of 1,1,1-trifluoro-2-phenylpropan-2-ol. The reaction kinetics and mechanistic pathways were systematically examined to elucidate the role of Lewis acid sites in enhancing trifluoromethylation. Furthermore, the catalytic system does not require the use of strong acid or base, and its preparation method is straightforward and environmentally benign, which is conducive to the sustainability of resources as well as industrial production. The present study unveils a new design paradigm for ultrathin homogeneous catalysts whose surface Lewis acid sites drive trifluoromethylation reactions with exceptional efficiency.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"591 ","pages":"Article 115701"},"PeriodicalIF":4.9,"publicationDate":"2026-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145922423","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":"Valorization of fly ash to Au/CaA zeolite catalyst for selective oxidation of HMF to HMFCA: A waste-to-wealth strategy","authors":"Tao Ye,&nbsp;Baocheng Zhou,&nbsp;Pengfei Sun,&nbsp;Xiaoping Dong,&nbsp;Sanchuan Yu","doi":"10.1016/j.mcat.2026.115710","DOIUrl":"10.1016/j.mcat.2026.115710","url":null,"abstract":"<div><div>5-Hydroxymethyl-2-furan carboxylic acid (HMFCA) is an important raw material in the chemical and pharmaceutical industries. In this work, we developed a strategy to the utilization of fly ash resource to obtain CaA zeolite and employed as catalyst supports Au nanoparticles to obtain high catalytic performance for the oxidation of 5-hydroxymethylfurfural (HMF) to HMFCA using air as an oxidant. Herein, the catalyst was synthesized through cation-exchange and wet impregnation method. The composition, morphology, and structure of the as-prepared catalyst were characterized. The effects of surface chemistry, the amount of Au loading, catalyst dosage, reaction time and reaction temperature on catalytic performance for the selective oxidation of 5-HMF to HMFCA were systematically investigated. In particular, the optimal 1.0 wt% Au-CaA catalyst afforded a satisfactory HMFCA yield of 89.2% and selectively of 91.5% from HMF oxidation using air as the oxidant and KHCO₃ as base in water at 80 °C. This excellent catalytic performance is not only attributed to the high charge density and total acidity of CaA zeolite, but also ascribe to the strong acid sites of support and high dispersion of Au nanoparticles, which promoted the activation of reactants and further improved HMFCA selectivity. Moreover, the relationship between structure (Au particle size, basicity within zeolites and Au^δ+ species) and the yield of HMFCA was concretely established. Reaction mechanism analysis revealed the pathway and the formation of Au^δ+ species on the as-prepared catalyst was the crucial step. This work may be potential platforms for the effective catalytic synthesis of sustainable value-added chemicals from biomass, and has pioneered new and environmentally friendly applications for the resource utilization of fly ash.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"591 ","pages":"Article 115710"},"PeriodicalIF":4.9,"publicationDate":"2026-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145922429","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":"Structural changes in H-ZSM-5 zeolite induced by selective framework dissolution and their consequences for the catalytic performance in the methanol-to-hydrocarbons reaction","authors":"Livingstone Udofia ,&nbsp;Thomas Friederici ,&nbsp;Peter Veit ,&nbsp;Franziska Scheffler ,&nbsp;Michael Schwidder","doi":"10.1016/j.mcat.2025.115693","DOIUrl":"10.1016/j.mcat.2025.115693","url":null,"abstract":"<div><div>Traditionally inexpensive alternatives, such as etching and chemical reductions, offer efficient possibilities for creating dual porosity, reorganizing zeolitic phases, and enhancing the accessibility of active species that facilitate hydrocarbon conversions and industrial scale-up. Through a systematic approach, framework dissolution (FD) of an MFI zeolite was investigated to assess its structural characteristics and catalytic performance. N₂ sorption, XRD, solid-state NMR, thermogravimetry, and electron microscopy techniques were employed to examine the impact of FD on the morphological changes. The results suggest that the FD process can selectively create ordered mesoporous systems. However, the total acidities decrease with increasing NaOH concentration. The broad distribution of hydrocarbon (HC) products from the autocatalysis of single-pass methanol showed that BTX accounted for 57 % of the average yield in an aromatic-rich HC base. Meanwhile, C₂–C₄ HCs averaged 15 % over the mesoporous zeolites, significantly favouring a low aromatics-to-olefins selectivity ratio. The variety of products, including p-xylene and olefin selectivity, suggests that controlled FD can extend the zeolite lifespan and regulate hydrogen transfers and cyclization products during C–C bond coupling, by influencing shape-to-pore interconnectivity.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"591 ","pages":"Article 115693"},"PeriodicalIF":4.9,"publicationDate":"2026-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145881758","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":"Sustainable continuous-flow catalysis and Bayesian optimization of biomass-derived HMF hydrogenation over RuPt@g-C3N4","authors":"Weida Xia ,&nbsp;Yuxi Zhan ,&nbsp;Jialong Xia ,&nbsp;Guihua Luo ,&nbsp;Weike Su ,&nbsp;Kejie Chai ,&nbsp;An Su","doi":"10.1016/j.mcat.2025.115687","DOIUrl":"10.1016/j.mcat.2025.115687","url":null,"abstract":"<div><div>2,5-Furandimethanol (BHMF) is a valuable bio-based diol obtained via selective catalytic hydrogenation of 5-hydroxymethylfurfural (HMF). BHMF serves as a key intermediate for synthesizing biodegradable polymers and renewable fuels, supporting the shift toward sustainable chemical production. In this work, we designed the bimetallic RuPt@g-C₃N₄ catalyst to enable continuous-flow selective hydrogenation of HMF. To optimize this process, we employed a data-driven Bayesian optimization framework to efficiently explore the reaction space, encompassing temperature, pressure, and catalyst formulation. Under optimized conditions (152 °C, 1.2 MPa), the RuPt@g-C₃N₄ catalyst exhibited remarkable activity, achieving a 98% HMF conversion and a 95% yield of BHMF. This performance can be attributed to the synergistic effect of the dual-metal active sites, which enhanced molecular hydrogen activation. Additionally, the surface hydrogen transfer effect, facilitated by the metals and the metal-loaded C₃N₄ support, collectively promoted efficient hydrogen activation and strengthened HMF adsorption on the catalyst surface. Furthermore, real-time reaction monitoring was enabled by inline Fourier-transform infrared (FTIR) spectroscopy coupled with partial least squares (PLS) regression. Overall, this integrated approach, which combines machine learning, bimetallic catalysis, and inline FTIR analytics, provides a powerful platform for advancing sustainable catalytic hydrogenation processes.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"591 ","pages":"Article 115687"},"PeriodicalIF":4.9,"publicationDate":"2026-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145881761","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}