Journal of Catalysis最新文献

{"title":"Additional d electron of heterometal dopant enhances electronic perturbation in 2D MoS2 for efficient hydrogen evolution","authors":"Guangyu An ,&nbsp;Bo Gao ,&nbsp;Song Xu ,&nbsp;Chaozheng Zhou ,&nbsp;Wenzhuo Wu ,&nbsp;Keying Li ,&nbsp;Qun Xu","doi":"10.1016/j.jcat.2025.116141","DOIUrl":"10.1016/j.jcat.2025.116141","url":null,"abstract":"<div><div>Transition metal doping is a well-established strategy to modulate the electronic structure of 2D transition metal dichalcogenide (TMD) for efficient electrocatalysis. Conventionally, the oxidation state of the heterometal doped in 2D TMD is divalent, which limited its electronic perturbation strength towards active sites. Therefore, introducing low-valent heterometal into 2D TMD is proposed to be a feasible strategy to enhance the electronic perturbation through the presence of additional d electrons, leading to novel electrocatalytic activity. As a proof of concept, Co(0) is introduced into MoS₂ (Co(0)-MoS₂) through “intercalation-vulcanization” in this work. Comparing to Co(II) doped MoS₂ (Co(II)-MoS₂), the presence of additional d electrons at Co dopant in Co(0)-MoS₂ facilitated the electronic perturbation between “Co-S-Mo” atoms, which optimizes the electronic structure of the active sites at MoS₂. As results, the H₂O dissociation and H* desorption for electrocatalytic alkaline HER were simultaneously facilitated by Co(0)-MoS₂, leading to HER activity superior to most of MoS₂-based catalyst (overpotential: 28 mV at 10 mA/cm²; Tafel slope: 47 mV/dec).</div></div>","PeriodicalId":346,"journal":{"name":"Journal of Catalysis","volume":"447 ","pages":"Article 116141"},"PeriodicalIF":6.5,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143837433","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Position-controlled non-metal single atoms on MXene enable high-performance oxygen reduction electrocatalysis","authors":"Guangxu Yao ,&nbsp;Jin Wan ,&nbsp;Yangjun Luo,&nbsp;Dong Liu,&nbsp;Guolong Qiu,&nbsp;Huijuan Zhang,&nbsp;Yu Wang","doi":"10.1016/j.jcat.2025.116142","DOIUrl":"10.1016/j.jcat.2025.116142","url":null,"abstract":"<div><div>Strategic localization of catalytically active sites within single-atom catalyst (SAC) architectures represents a pivotal determinant of material performance, particularly in two-dimensional (2D) substrates like MXenes, which offer intricate structural complexity and multifarious anchoring potentialities. Despite the burgeoning interest in non-metallic single-atom catalysts, a comprehensive understanding of site-specific loading mechanisms and their consequential catalytic implications remains substantially unexplored. Herein, we systematically investigate the precise incorporation of economically viable non-metallic elements—tellurium (Te) and arsenic (As)—onto Ti₃C₂ MXene, a prototypical 2D material characterized by exceptional structural versatility. Our methodology delineates a nuanced approach to controllable single-atom immobilization, strategically differentiating between vacancy-embedded and surface-supported configurations. Through meticulous experimental design, we demonstrate that Te single atoms strategically integrated within titanium vacancies (C-TeSA-T) manifest superior Oxygen Reduction Reaction (ORR) electrocatalytic performance compared to surface-anchored counterparts (W-TeSA-T). Comprehensive characterization revealed remarkable electrocatalytic metrics, including a half-wave potential of 0.88 V vs. RHE and a limiting current density of 5.65 mA/cm². Synergistic Density Functional Theory (DFT) computations and multi-potential X-ray Photoelectron Spectroscopic (XPS) analyses elucidated the intrinsic mechanistic landscape, conclusively identifying Te single atoms as primary catalytic centers and delineating the rate-determining reaction trajectory. This systematic investigation not only introduces an innovative paradigm for designing cost-effective non-metallic catalysts but also provides fundamental mechanistic insights into the intricate relationship between active site localization and catalytic performance, thereby advancing our fundamental understanding of site-specific catalysis in two-dimensional materials.</div></div>","PeriodicalId":346,"journal":{"name":"Journal of Catalysis","volume":"447 ","pages":"Article 116142"},"PeriodicalIF":6.5,"publicationDate":"2025-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143822927","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Gallium based hollow silica nanospheres for the acid-catalyzed upgrading of glycerol: Enhanced activity disclosed via an in-depth nuclear magnetic resonance approach","authors":"Loraine Soumoy ,&nbsp;Anthony Morena ,&nbsp;Marco Armandi ,&nbsp;Sonia Fiorilli ,&nbsp;Luca Fusaro ,&nbsp;Damien P. Debecker ,&nbsp;Carmela Aprile","doi":"10.1016/j.jcat.2025.116143","DOIUrl":"10.1016/j.jcat.2025.116143","url":null,"abstract":"<div><div>Ga-doped hollow silica nanosphere and nanotubes were synthetized using a soft template sol–gel method. The low dimensional morphologies (0D or 1D) were obtained by simply adjusting the stirring speed during the synthesis procedure. The two materials were fully characterized using different techniques such as ssNMR, N₂ physisorption, XRD, TEM or ICP-OES. The influence of the calcination temperature on the coordination environment of gallium as well as the accessibility of the gallium active sites was proved via ⁷¹Ga ssNMR. The acid features of the solids were studied via a combined approach based on FT-IR of adsorbed ammonia and ³¹P ssNMR using trimethylphosphine as a probe molecule. The latter technique allows unveiling a higher Brønsted/Lewis acid sites ratio of Ga-nanospheres as compared to Ga-nanotubes, probably as a consequence of the more defective spherical shell. Both nanostructures were tested for the conversion of glycerol to solketal. Ga-nanospheres revealed improved catalytic performance in comparison with the corresponding nanotubes and displayed outstanding activity with respect to other solid catalysts reported in the literature and tested under the same reaction conditions. Moreover, they proved to be stable and reusable in multiple cycles. The E-factor calculated under the best condition was below 1 thus proving the sustainability of the process.</div></div>","PeriodicalId":346,"journal":{"name":"Journal of Catalysis","volume":"447 ","pages":"Article 116143"},"PeriodicalIF":6.5,"publicationDate":"2025-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143822931","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Electrochemical synthesis of urea at cooperative active sites on Mo2C grain boundary","authors":"Yuxing Lin ,&nbsp;Weihua Yang ,&nbsp;Meijie Wang ,&nbsp;Lei Li ,&nbsp;Yameng Li ,&nbsp;Xing Chen ,&nbsp;Rao Huang ,&nbsp;Yuhua Wen","doi":"10.1016/j.jcat.2025.116139","DOIUrl":"10.1016/j.jcat.2025.116139","url":null,"abstract":"<div><div>The design of multiple types of active sites with cooperative functions on catalyst surface holds great promise for urea synthesis, yet forming these specific sites and ensuring their functionality remain a prominent challenge. Here, we propose two types of Mo₂C grain boundaries (GBs) that feature intrinsic cooperative active sites, facilitating the coupling of C and N species and achieving efficient urea synthesis. By density-functional theory (DFT) calculations, we verify that positively charged Mo atoms on the GBs exhibit high adsorption and reduction activity for CO₂, whereas adjacent Mo atoms contribute to the activation of N₂ or NO. The cooperative effects of these active sites enables C-N coupling to proceed spontaneously on the GBs with ultralow limiting potentials (−0.24 ∼ −0.42 V). Furthermore, analysis of the competing hydrogen evolution reaction and nitrogen reduction reaction confirms the high selectivity to generate urea on Mo₂C GBs. Our work demonstrates GB engineering as a promising strategy for urea generation through the synergistic cooperation between multiple active sites, thus paving the way towards the rational design of effective catalysts for urea electrosynthesis.</div></div>","PeriodicalId":346,"journal":{"name":"Journal of Catalysis","volume":"447 ","pages":"Article 116139"},"PeriodicalIF":6.5,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143819671","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Binuclear and mononuclear active sites of porous tin-organic frameworks for selective epimerization of D-glucose into D-mannose","authors":"Valérie Toussaint ,&nbsp;Stephanie Bachmann ,&nbsp;Ann-Christin Pöppler ,&nbsp;Vitaly L. Sushkevich ,&nbsp;Gernot Friedbacher ,&nbsp;Thomas Konegger ,&nbsp;Lukas Brunnbauer ,&nbsp;Andreas Limbeck ,&nbsp;Christian Hametner ,&nbsp;Günther Rupprechter ,&nbsp;Irina Delidovich","doi":"10.1016/j.jcat.2025.116130","DOIUrl":"10.1016/j.jcat.2025.116130","url":null,"abstract":"<div><div>Porous tin-organic frameworks (Sn-OFs) are composed of Lewis acid Sn⁴⁺ sites connected <em>via</em> organic linkers by tin-carbon covalent bonds. Although high activity of Sn-OFs for selective epimerization of D-glucose into D-mannose has been reported, the roles of different active sites of the Sn-OFs in catalysis remain under debate. Herein, four Sn-OFs with different aromatic linkers were synthesized and characterized using elemental analysis, low-temperature N₂ adsorption, and SEM, along with ATR-IR, ¹H, ¹³C, and ¹¹⁹Sn MAS NMR, XANES and EXAFS spectroscopies. Comparative studies with organotin model molecules revealed tetraaryltin Ar₄Sn as major structural element of the Sn-OFs with additional sites including dimers Ar₃Sn<img>O<img>SnAr₃, alkylaryltin sites ⁿBu_xAr_(4-x)Sn, and SnO₂. Catalytic tests of the respective organotin molecules suggest Ar₄Sn and Ar₃Sn<img>O<img>SnAr₃ as active sites for the epimerization, whereas the activity of the latter binuclear sites appears to be superior. In contrast, ⁿBu_xAr_(4-x)Sn alkylaryltin sites and SnO₂ contributed to the formation of side products, converting D-glucose into D-fructose. The Sn-OFs with symmetrical linkers are more structured materials exhibiting higher catalytic activity than the Sn-OFs with asymmetrical linkers. These findings clarify the roles of various Sn sites in Sn-OFs, advancing understanding of their catalytic behavior.</div></div>","PeriodicalId":346,"journal":{"name":"Journal of Catalysis","volume":"447 ","pages":"Article 116130"},"PeriodicalIF":6.5,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143819670","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Dual-S-scheme 0D/2D heterojunction of CsPbBr3/Agi-TiO2 for improved photocatalytic CO2 reduction: Enabling ultrafast interfacial charge transfer and product selective regulation","authors":"Zexiang Wang ,&nbsp;Feng Xiang ,&nbsp;Chen Chen ,&nbsp;Jing Wang ,&nbsp;Xiangchen Ma ,&nbsp;Xian Zhao ,&nbsp;Weiliu Fan","doi":"10.1016/j.jcat.2025.116112","DOIUrl":"10.1016/j.jcat.2025.116112","url":null,"abstract":"<div><div>Efficient carrier separation and catalytic microenvironment optimization are critical challenges in enhancing the coupling of photocatalytic CO₂ reduction reaction (CO₂RR) with H₂O oxidation. Here, Ag-interstitial-doped TiO₂ (Ag_i-TiO₂) nanosheets were synthesized via stepwise solvothermal method and hybridized with CsPbBr₃ ultrafine nanocubes to construct 0D/2D S-scheme CsPbBr₃/Ag_i-TiO₂ heterojunction. In-situ irradiated XPS (ISI-XPS) and femtosecond transient absorption spectroscopy (fs-TAS) verified that an Ag_i-mediated intermediate level (Ag_i-IL) initiated an additional interfacial charge transport pathway from Ag_i-IL to valence band (VB) of CsPbBr₃. The CsPbBr₃/Ag_i-TiO₂ system exhibits dual-S-scheme characteristics, significantly enhancing the photogenerated charge separation. Furthermore, in-situ diffuse infrared Fourier transform spectroscopy (DRIFTS) combined with theoretical calculations revealed that the replacing long-chain oleylamine (OAm) ligands with short-chain octylamine (OTAm) on CsPbBr₃ strengthens the binding affinity for *CO₂ and *CO/*CHO intermediates, thereby modulating the product selectivity (CO vs. CH₄). The CsPbBr₃/Ag_i-TiO₂ (CO: 143.7 µmol g⁻¹h⁻¹; electron selectivity: 91.7 %) and e-CsPbBr₃/Ag_i-TiO₂ (CH₄: 57.2 µmol g⁻¹h⁻¹; electron selectivity: 78.0 %) showed good photocatalytic CO₂RR activity and selectivity in the gas phase with H₂O vapor as the proton source, without any sacrificial agents and cocatalysts. This study provides insights into the rational design of dual-S-scheme heterojunctions and the modulation of the reaction microenvironment in mixed-dimensional heterojunctions.</div></div>","PeriodicalId":346,"journal":{"name":"Journal of Catalysis","volume":"447 ","pages":"Article 116112"},"PeriodicalIF":6.5,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143822930","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Photoelectrochemical oxidation of organosilanes to silanols with high selectivity","authors":"Kaikai Qiao ,&nbsp;Haoran Li ,&nbsp;Zhi Chen ,&nbsp;Yong Zhu ,&nbsp;Wenfeng Jiang ,&nbsp;Fei Li ,&nbsp;Lei Shi","doi":"10.1016/j.jcat.2025.116133","DOIUrl":"10.1016/j.jcat.2025.116133","url":null,"abstract":"<div><div>Here we present a study on the generation of silanols from hydrosilanes in a photoelectrochemical cell consisting of a mesoporous BiVO₄ photoanode and a platinum electrode using <em>N</em>-hydroxysuccinimide (NHS) as a HAT catalyst. The scheme prepared a variety of valuable silanols in high selectivity and moderate to good yields at room temperature. Notably, this photoelectrochemical approach equally applies to the functionalization of complex molecules. In addition, BiVO₄ photoanodes show excellent stability in hydrolyzed hydrogen silanes.</div></div>","PeriodicalId":346,"journal":{"name":"Journal of Catalysis","volume":"447 ","pages":"Article 116133"},"PeriodicalIF":6.5,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143819672","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Revealing the intrinsic relationship between nano/electronic structure of CuCo/NC (NC drived from ZIF-67) and their catalytic performance for furfural selective hydrogenation","authors":"Junyuan Xu ,&nbsp;Xinyu Han ,&nbsp;Lihua Zhu ,&nbsp;Weizhen Wang ,&nbsp;Luna Ruan ,&nbsp;Zhiqing Yang ,&nbsp;Hengqiang Ye ,&nbsp;Bing Hui Chen","doi":"10.1016/j.jcat.2025.116140","DOIUrl":"10.1016/j.jcat.2025.116140","url":null,"abstract":"<div><div>In this work, zeolitic imidazolate framework-67 (ZIF-67) is prepared by the hydrothermal method, and then carbon doping with nitrogen (NC)-supported cobalt is gained by the thermal treatment in N₂ at 900 °C. The CuCo/NC bimetallic catalysts with different Cu and Co loadings (various Cu/Co mass ratios) are obtained by the galvanic replacement method. A series of characterization results (such as aberration-corrected scanning transmission electron microscopy (AC-STEM) and <em>in-situ</em> XPS) could prove that the nanostructure of the as-synthesized CuCo/NC bimetallic catalysts is that Cu-related species in the form of co-existence of single atoms and clusters is supported on the Co nanoparticles then on NC, and there is a synergy effect among Cu-, Co–, and N-related species. The CuCo/NC-2 (Cu-9.6 wt%, Co-29.7 wt%) catalyst prepared without noble metals demonstrated remarkable catalytic activity under mild reaction conditions (3.0 MPa H₂, 100 °C, 6 h), achieving 51.3 % furfural (FF) conversion and 97.6 % furfuryl alcohol (FA) selectivity. In addition, density functional theory calculations further prove that Cu and Co form an electronic synergistic effect (electrons transferring from Co to Cu). On one hand, the introduction of Cu could significantly reduce the energy required for hydrogen dissociation. The energy required for hydrogen dissociation on CuCo/NC-2 is only 0.003 eV, much lower than the 0.382 eV required for Co/NC, so the active hydrogen species much more easily participate in the hydrogenation reaction. On the other hand, CuCo/NC has lower activation energy for the FF hydrogenation reaction, making the reaction easier to proceed. The activation energies required for the two-step reaction of adding H to the carbonyl group over CuCo/NC are only 1.657 eV and 1.245 eV, while Co/NC requires 2.410 eV and 2.405 eV, respectively. These two aspects play a crucial role in enhancing the catalytic performance (activity and selectivity to FA) of CuCo/NC for FF hydrogenation.</div></div>","PeriodicalId":346,"journal":{"name":"Journal of Catalysis","volume":"447 ","pages":"Article 116140"},"PeriodicalIF":6.5,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143822929","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Design of bifunctional oxygen evolution/reduction electrocatalysts on g-C3N3 monolayer by a defect physics method","authors":"Jing Zhang ,&nbsp;Yan Liu ,&nbsp;Chao Yang ,&nbsp;Yanyan Qu ,&nbsp;Aodi Zhang ,&nbsp;Zhenzhen Feng ,&nbsp;Wentao Wang ,&nbsp;Pengfei Ou","doi":"10.1016/j.jcat.2025.116135","DOIUrl":"10.1016/j.jcat.2025.116135","url":null,"abstract":"<div><div>Designing efficient and stable bifunctional oxygen evolution/reduction reaction (OER/ORR) electrocatalysts is important to developing renewable energy technologies. However, integrating OER/ORR activity in a single electrocatalyst remains challenging due to the difficulty in balancing the adsorption strengths of reaction intermediates. Herein, density functional theory (DFT) calculations were conducted to investigate 4d-transition metal (TM) doped graphitic carbon nitride (4d-TM@C₃N₃) systems as potential bifunctional OER/ORR electrocatalysts by considering the charge states through a defect physics method. Our results identified 30 stable 4d-TM_N@C₃N₃ systems, including TM doped at nitrogen sites (4d-TM_N@C₃N₃) and those occupying interstitial sites (4d-TM_int@C₃N₃). Machine learning analysis showed that the the bond lengths between TM and O (<em>d</em>_TM-O) and OH (<em>d</em>_TM-OH), and the charge transfer of TM atoms (<em>Q</em>_e) are the three primary descriptors characterizing the adsorption behavior. Among these, Pd_int^×@C₃N₃ (Pd interstitial site, neutral charge state), Pd_int^•@C₃N₃ (Pd interstitial site, +1 charge state), and Rh_int^•@C₃N₃ (Rh interstitial site, +1 charge state) exhibit outstanding OER/ORR catalytic activity with <em>η</em>^OER/<em>η</em>^ORR of 0.56/0.37 V, 0.66/0.37 V, and 0.59/0.44 V, respectively, which are comparable to benchmark electrocatalysts such as RuO₂ for OER (0.69 V) and Pt for ORR (0.61 V). The enhanced performance arises from charged defects adjustment that optimizes the bifunctional OER/ORR activity, offering potential electrocatalysts for energy conversion applications.</div></div>","PeriodicalId":346,"journal":{"name":"Journal of Catalysis","volume":"447 ","pages":"Article 116135"},"PeriodicalIF":6.5,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143819673","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Understanding the role of metal oxide support in ruthenium-based catalysts for ammonia synthesis via interpretable machine learning","authors":"Rasika Jayarathna,&nbsp;Rahat Javaid,&nbsp;Jochen Lauterbach","doi":"10.1016/j.jcat.2025.116136","DOIUrl":"10.1016/j.jcat.2025.116136","url":null,"abstract":"<div><div>The role of metal oxide supports is complex in heterogeneous catalysis due to acidity, basicity, and surface defects. Interpretable machine learning models trained on experimental data could lead to new insights about these complexities, which are rarely verified through detailed catalyst characterization. This study explores the role of metal oxide supports for the Ru-based ammonia synthesis catalysts using Shapley additive explanations (SHAP). The support metal nitride formation energy and the support metal hydride formation energy were identified as critical descriptors that could describe the ammonia synthesis activity. These descriptors and the related catalyst characterization by Ammonia-Temperature Programmed Desorption and Hydrogen-Temperature Programmed Desorption suggest new processes that could govern the ammonia synthesis reaction. It is suggested that in addition to basicity, the metal oxide support should possess a certain acidity to alleviate ammonia inhibition and form metal hydrides to alleviate hydrogen inhibition.</div></div>","PeriodicalId":346,"journal":{"name":"Journal of Catalysis","volume":"447 ","pages":"Article 116136"},"PeriodicalIF":6.5,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143819711","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}