Molecular Catalysis最新文献

{"title":"DFT insights into the hydrodesulfurization mechanism over the Fe, Ni or Cu-substituted ReS2 active phases","authors":"Yingzi Wang ,&nbsp;Yang Shi ,&nbsp;Yibin Lu ,&nbsp;Shaotong Song ,&nbsp;Xilong Wang","doi":"10.1016/j.mcat.2026.115779","DOIUrl":"10.1016/j.mcat.2026.115779","url":null,"abstract":"<div><div>This research investigated the reaction mechanisms over the different M-doped (M = Fe, Ni and Cu) ReS₂ (100) surfaces for the hydrodesulfurization (HDS) of thiophene via the density functional theory (DFT) calculations. The calculation results showed that the electronic structure (especially the d-orbital) and the geometric structure (S-M-S bond angle) of the doped metals significantly affected the adsorption energies of thiophene. The adsorption energies followed the order of Fe-ReS₂ &gt; Ni-ReS₂ &gt; Cu-ReS₂. Additionally, it could be found that the σ adsorption mode was more stable than the π mode. Bader charge and PDOS analyses indicated that the strongest electronic interaction and orbital hybridization existed between the Fe-ReS₂ and thiophene, which could effectively weaken the C-S bond. Further calculations of the reaction pathway revealed that Fe-ReS₂ exhibited excellent adsorption and activation capabilities for both thiophene and H₂ (with a co-adsorption energy of -1.18 eV). The reaction barrier of the hydrogenation pathway was 1.02 eV, which was lower than that of the direct desulfurization pathway (1.67 eV), making it more thermodynamically favorable. This research provided theoretical insights for the design of high-efficiency transition metal sulfide-based HDS catalysts.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"593 ","pages":"Article 115779"},"PeriodicalIF":4.9,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186169","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":"Enhancing CO₂ hydrogenation activity of MFe catalysts (M=Co, Cu, Zn) via Ca doping: Effect of Ca sources and active phase evolution","authors":"Jinlu Hao ,&nbsp;Zhenyu Cai ,&nbsp;Qi Cao ,&nbsp;Wanchang Li ,&nbsp;Bo Chen ,&nbsp;Kai Huang","doi":"10.1016/j.mcat.2026.115803","DOIUrl":"10.1016/j.mcat.2026.115803","url":null,"abstract":"<div><div>Iron-based catalysts have been widely used in CO₂ hydrogenation reactions, and doping with alkali metals and transition metals has also been proven to significantly enhance the catalytic activity of this reaction. Based on existing research, the effects of Ca and transition metal M (<em>M</em>=Co, Cu, Zn) doping on the performance of iron-based catalysts were tested and characterized. Experiments confirmed that Ca doping improves the reaction pathway by altering the catalyst's phase composition, pore structure, surface alkalinity, and electronic structure. The experimental results demonstrate that, except when using CaSO₄ as the Ca source, the incorporation of other calcium sources can improve CO₂ conversion rate, CO selectivity, and iron time yield (FTY). This is because the incorporation of Ca sources can increase the number of medium-strength basic sites on the catalyst surface, thereby promoting the in-situ formation of Fe₅C₂, enhancing the activity of Fischer-Tropsch synthesis (FTS), and strengthening the synergistic effect of the reverse water-gas shift (RWGS) reaction, consequently intensifying the CO₂ hydrogenation reaction.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"593 ","pages":"Article 115803"},"PeriodicalIF":4.9,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186486","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 sites and reaction mechanisms over the catalysts for VOCs oxidation","authors":"Jia Zhao ,&nbsp;Hongyan Yang ,&nbsp;Jie Xu ,&nbsp;Xingda Wang ,&nbsp;Dong Ye ,&nbsp;Jingjing Wang ,&nbsp;Zhuozhi Wang ,&nbsp;Boxiong Shen ,&nbsp;Xiaoxiang Wang","doi":"10.1016/j.mcat.2026.115769","DOIUrl":"10.1016/j.mcat.2026.115769","url":null,"abstract":"<div><div>Volatile organic compounds (VOCs) have attracted widespread attention due to their great threat to the environment and human health. Catalytic oxidation was regarded as the most promising technology for reducing VOCs emissions because of high efficiency and low energy consumption, highlighting the demand for the exploitation of highly active catalysts. However, there still lacked a comprehensive review of active sites and reaction mechanisms for VOCs oxidation. In this work, the previously mentioned issues for varying catalysts were studied. It was summarized that highly dispersed metal sites facilitated the activation of C-H bonds and the opening of aromatic rings. Oxygen vacancies enhanced the activation and migration of oxygen species. Furthermore, the catalytic performances were primarily influenced by the textures and properties of the superficially active sites. Rationally controlling the density and coordination environment of active sites represented a viable approach for enhancing both the oxidation activity and stability of catalysts. The reaction mechanisms of VOCs typically involved multiple pathways, prevailingly influenced by the noumenal active sites and enthetic oxygens. Both of the abovementioned species were found to critically govern the VOCs oxidation reaction process, including lattice oxygen participation, adsorbed oxygen activation, and intermediate transformation, which determined the reaction efficiency and pathway, then provided a deeper understanding of the VOCs oxidation process from a microscopic aspect. This investigation was of great significance for elucidating the intrinsic relationship between active sites and reaction mechanisms and guiding the directional synthesis and design of catalysts.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"593 ","pages":"Article 115769"},"PeriodicalIF":4.9,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186414","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":"Direct Z-scheme heterojunction of CdS/UiO-66 (Ce) for boosting photocatalytic CO2 reduction to CO with efficient charge transfer","authors":"Pengfei Zhu ,&nbsp;Longshuai Sun ,&nbsp;Maoying Wang ,&nbsp;Guanyu Feng ,&nbsp;Youyou Ma ,&nbsp;Chuanyi Wang ,&nbsp;Prasert Reubroycharoen","doi":"10.1016/j.mcat.2026.115798","DOIUrl":"10.1016/j.mcat.2026.115798","url":null,"abstract":"<div><div>Photocatalytic CO₂ reduction has been widely recognized as an exceptionally promising technique for converting carbon dioxide into high-value-added chemicals. Metal-organic frameworks (MOFs) have emerged as promising photocatalysts for visible-light-driven CO₂ reduction owing to their unique structural advantages, but the achieved efficiency is still not satisfying. Herein, we successfully constructed CdS/UiO-66(Ce) Z-Scheme heterojunction photocatalysts by in situ growth of CdS nanoparticles on an octahedral UiO-66(Ce) substrate. The morphology, physicochemical properties, and photoelectric characteristics of the prepared samples were systematically characterized in detail. Photocatalytic activity results indicated that the prepared heterostructure could efficiently reduce CO₂ to CO, and its activity was significantly superior to that of pristine UiO-66 (Ce) and CdS. Under illumination of visible light, the optimal as-prepared sample achieved a CO yield of 134.3 μmol g⁻¹h⁻¹, which was 168.6 and 2.62 times higher than that of pure UiO-66(Ce) and CdS, respectively. The reinforced photocatalytic CO₂ reduction to CO activity can be ascribed to the obviously improved visible-light harvesting and effectively facilitated the separation and migration of photogenerated charge carriers via a Z-scheme charge transfer. This study may well present a novel design strategy of highly efficient MOFs-based Z-scheme photocatalytic systems for photocatalytic CO₂ reduction.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"593 ","pages":"Article 115798"},"PeriodicalIF":4.9,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186479","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 base-free oxidation of 5-hydroxymethylfurfural to 2,5-furandicarboxylic acid over a Ru/CaY molecular sieve catalyst","authors":"Shuang Zhang,&nbsp;Ji Ma,&nbsp;Suzhen Cao,&nbsp;Chenhao Ma,&nbsp;Chengqian Wang","doi":"10.1016/j.mcat.2026.115790","DOIUrl":"10.1016/j.mcat.2026.115790","url":null,"abstract":"<div><div>As a vital platform compound for renewable plastics, coatings, and pharmaceuticals, 2,5-furandicarboxylic acid (FDCA) has increasingly drawn interest for its green and efficient production. In this study, a cost-effective NaY molecular sieve with a high Si/Al ratio was used as the support to prepare CaY molecular sieve via ion exchange, followed by the loading of ruthenium nanoparticles using an impregnation–reduction method to obtain the Ru/CaY catalyst. Structure-activity relationship studies revealed that the high dispersion of Ru nanoparticles enhanced the accessibility of active sites on the catalyst surface. The introduction of Ca²⁺ increased the basicity of the support, synergistically promoting the oxidation of HMF, while the structural stability and high specific surface area of the molecular sieve framework provided a favorable environment for Ru dispersion. Under base-free conditions, optimized oxygen pressure (0.5 MPa), reaction temperature (120 °C), and reaction time (11 h), the 4 wt% Ru/CaY (1:1) catalyst achieved efficient catalytic oxidation of 5-hydroxymethylfurfural (HMF), achieving a 100% conversion rate and 91.4% FDCA yield. Furthermore, after five consecutive reaction cycles, maintaining an FDCA yield of 85.2%, and after regeneration treatment, the FDCA yield was restored to 90.2%, demonstrating excellent reusability. This study offers an efficient strategy for the base-free oxidation of HMF and establishes a solid foundation for the green, scalable synthesis of FDCA.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"593 ","pages":"Article 115790"},"PeriodicalIF":4.9,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186508","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":"Direct Z-scheme InN/InSe heterojunction with high solar-to-hydrogen efficiency for photocatalytic water splitting","authors":"Fuqiang Ai ,&nbsp;Qingquan Xiao ,&nbsp;Jianfeng Ye ,&nbsp;Dahai Yu ,&nbsp;Songguo Yu ,&nbsp;Quan Xie ,&nbsp;Sheng Li ,&nbsp;Xiaoping Wu","doi":"10.1016/j.mcat.2026.115771","DOIUrl":"10.1016/j.mcat.2026.115771","url":null,"abstract":"<div><div>Constructing rational two-dimensional van der Waals heterojunctions with efficient charge separation and strong redox capability is considered a promising strategy for developing high-performance photocatalysts. First-principles calculations are employed to assess the photocatalytic water-splitting capability of a novel two-dimensional InN/InSe heterojunction. The calculation results indicate that the InN/InSe heterojunction is characterized by a type-II staggered band alignment with a direct bandgap of 0.87 eV. The strong built-in electric field promotes the spatial separation of photogenerated carriers in the InN/InSe heterojunction, guiding charge transfer along a Z-scheme pathway, thereby achieving efficient carrier separation and robust redox capability. A pronounced enhancement in visible-light absorption is observed for the InN/InSe heterojunction compared to individual InN and InSe monolayers, which directly translates into an exceptional solar-to-hydrogen efficiency of 12.77 %. Furthermore, Gibbs free energy calculations confirm that overall photocatalytic water splitting reaction can proceed spontaneously on the InN/InSe heterojunction surface. These theoretical predictions suggest that the InN/InSe heterojunction is a promising candidate for solar-driven water-splitting applications.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"593 ","pages":"Article 115771"},"PeriodicalIF":4.9,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186507","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":"Characteristics of the methanol steam reforming catalyzed by Ru/CeO2","authors":"Shiyu Su ,&nbsp;Guochao An ,&nbsp;Jin Bai ,&nbsp;Honghao Wang ,&nbsp;Jiao Han ,&nbsp;Caishun Zhang ,&nbsp;Daosheng Liu ,&nbsp;Yajie Liu ,&nbsp;Lei Zhang ,&nbsp;Zhixian Gao","doi":"10.1016/j.mcat.2026.115789","DOIUrl":"10.1016/j.mcat.2026.115789","url":null,"abstract":"<div><div>A series of Ru/CeO₂ catalysts were prepared using the deposition precipitation method, and then were fully characterized and evaluated in methanol steam reforming. The results indicated that, besides the target product H₂, CH₄ was also generated during methanol steam reforming (MSR). The selectivity towards CH₄ was governed by reaction conditions (temperature/water-to-methanol ratio) as well as Ru loading. When the reaction temperature was below 320 °C, the CH₄ selectivity was very low. However, when the temperature exceeded 340 °C, the CH₄ selectivity increased and continued to rise with the increase of temperature. The influence of the molar ratio of water to methanol was comparatively complex. At a water-to-methanol molar ratio below 1.0, the CH₄ selectivity was very low; however, exceeding the ratio above 1.0 resulted in an increase in the CH₄ selectivity. Furthermore, an increase in Ru content promotes the formation of non-solid solution Ru species, thereby enhancing CH₄ selectivity. Further investigation revealed that CH₄ was not formed through the direct transformation of CH₃OH, but was rather generated from reaction intermediates with the participation of water. Given that an optimal molar ratio exists for H₂ formation, the mechanism by which water participates in the reaction was extremely complex. Based on the research results, the 0.5%Ru/CeO₂ catalyst was identified as the optimal choice, showing the highest specific activity. Under a high weight hourly space velocity (WHSV) of 6 h⁻¹, a reaction temperature ranging from 300 to 380 °C, and a water-to-methanol molar ratio from 0.96 to 1.2, higher H₂ selectivity was obtained.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"593 ","pages":"Article 115789"},"PeriodicalIF":4.9,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186512","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":"GasolidMech: A program for developing gas-solid phase interaction reaction kinetic mechanisms","authors":"Caiyu Yang ,&nbsp;Weihang Jia ,&nbsp;Chong-Wen Zhou","doi":"10.1016/j.mcat.2026.115785","DOIUrl":"10.1016/j.mcat.2026.115785","url":null,"abstract":"<div><div>GasolidMech aims to construct microkinetic mechanism for gas-solid phase interaction reactions. It handles microscopic electronic structure information to get macroscopic kinetic parameters. Partition function calculations of harmonic oscillator, hindered translator, hindered rotor, frustrated rotation, quantum limit complete potential energy sampling method, free translational and rotational will be carried out in this program to get accurate rate constant. Rate constants are calculated by the classical Hertz-Knudsen equation, the transition state theory, and the principle of detailed balance. Thermochemistry data of adsorbates on a free surface can be calculated using statistical thermodynamics theory. Model validations for partition function calculation included in GasolidMech show good agreement with literature: entropy deviation using hindered translator and hindered rotor models under 3%, fitting parameters difference derived from the frustrated rotation model below 9%, and mean relative error for rate constant of the hydrogenation recombination reaction using quantum limit complete potential energy sampling method within 18.74%. Kinetics investigations on ammonia decomposition on the Pt(111) using GasolidMech are consistent with literature. Above 700 K, rate constant of <span><math><mrow><msubsup><mtext>NH</mtext><mrow><mn>3</mn></mrow><mo>*</mo></msubsup><mspace></mspace><mi>⇌</mi><msubsup><mrow><mspace></mspace><mtext>NH</mtext></mrow><mrow><mn>2</mn></mrow><mo>*</mo></msubsup><mrow><mspace></mspace><mo>+</mo><mspace></mspace></mrow><msup><mrow><mi>H</mi></mrow><mo>*</mo></msup></mrow></math></span> with reaction barrier of 1.16 eV is faster than that of <span><math><mrow><mi>N</mi><msup><mrow><mi>H</mi></mrow><mo>*</mo></msup><mspace></mspace><mi>⇌</mi><mspace></mspace><msup><mrow><mi>N</mi></mrow><mo>*</mo></msup><mrow><mspace></mspace><mo>+</mo><mspace></mspace></mrow><msup><mrow><mi>H</mi></mrow><mo>*</mo></msup></mrow></math></span> with reaction barrier of 1.09 eV. This is because the nearly rotational barrier-free of <span><math><msubsup><mtext>NH</mtext><mrow><mn>3</mn></mrow><mo>*</mo></msubsup></math></span> is better treated as a hindered rotor, lowing its partition function to 0.1 times that from harmonic oscillator. Those demonstrate that the GasolidMech program is a valuable tool for developing microkinetic mechanisms for gas-solid phase interaction reactions.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"593 ","pages":"Article 115785"},"PeriodicalIF":4.9,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186513","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":"Selective hydrogenation of citral: A catalytic challenge","authors":"Stefano Paganelli ,&nbsp;Chiara D’Acunzi ,&nbsp;Serena Riela ,&nbsp;Marina Massaro ,&nbsp;Alessandro Di Michele ,&nbsp;Beatrice Muzzi ,&nbsp;Oreste Piccolo","doi":"10.1016/j.mcat.2026.115765","DOIUrl":"10.1016/j.mcat.2026.115765","url":null,"abstract":"<div><div>The hydrogenation of citral was investigated using various palladium- and rhodium-based catalytic systems. We explored both Pd and Rh nanoparticles stabilized by K-carrageenan in a biphasic water/THF system, as well as several heterogeneous catalysts with low precious metal content. In particular, the heterogenous catalysts employed were Pd/Al₂O₃ (0.3% Pd w/w), Rh/Al₂O₃ (0.18% Rh w/w), and HNTs@PDA/PdNPs (0.8% Pd w/w), obtained using a site-specific polydopamine coating on the external surface of halloysite as support. Across all experiments, palladium-based catalysts consistently demonstrated superior activity and selectivity compared to their rhodium counterparts. Notably, the catalytic systems exhibit a very different selectivity. Indeed, both Pd- and Rh-based water-soluble catalysts, as well as the heterogeneous Rh/Al₂O₃ catalytic system, favor the formation of citronellal, due to the hydrogenation of the carbon-carbon double bond conjugated to the carbonyl group. In contrast, the two heterogeneous palladium-based catalysts strongly promote the formation of menthol through the cyclization of citronellal, in some cases achieving nearly complete selectivity.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"593 ","pages":"Article 115765"},"PeriodicalIF":4.9,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186168","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":"Advances in catalytic ammonia synthesis over Fe- and Ru-based catalysts: Mechanisms and reaction kinetics","authors":"Mostafa El-Shafie","doi":"10.1016/j.mcat.2026.115768","DOIUrl":"10.1016/j.mcat.2026.115768","url":null,"abstract":"<div><div>Ammonia has recently received significant interest as a carbon-free fuel for the global energy transition, in addition to its use in various applications such as fertilizers, medicines, and polymers. This review provides an in-depth analysis of the thermal catalytic or Haber-Bosch (HB) ammonia synthesis process, including catalyst performance, as well as the associated challenges and future perspectives. Furthermore, the surface reaction mechanisms and kinetics of the nitrogen adsorption dissociation process during ammonia synthesis over iron (Fe) and ruthenium (Ru)-based catalysts are investigated. The rate equations, including those of Temkin &amp; Pyzhev, Langmuir–Hinshelwood (LH), Ozaki et al., and the power rate law, are assessed and compared with experimental data obtained from Fe-based catalysts. The evaluation of the catalyst materials for the HB process demonstrated that the Co-based transition metal catalyst (Co/BaO/MgO) achieved a higher NH₃ synthesis rate than Ru and Fe-based catalysts. The results reveal that the rate expression proposed by Ozaki et al. exhibits a high degree of concordance with the experimental rate data, in contrast to the discrepancies observed with the Temkin rate equation. It is concluded that a comprehensive and detailed study of surface reaction mechanisms is essential to enhance the understanding of the ammonia synthesis process. Moreover, it is significant for the precise prediction of ammonia synthesis reaction rates and the optimization of catalytic performance.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"593 ","pages":"Article 115768"},"PeriodicalIF":4.9,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186487","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}