Journal of Catalysis最新文献

{"title":"Highly unsaturated oxygen promotes formaldehyde catalytic oxidation on the defective Co3O4 (111) surface: A DFT study","authors":"Xing Wang ,&nbsp;Jiajia Wang ,&nbsp;Dan Song ,&nbsp;Jianyong Feng ,&nbsp;Zhaosheng Li","doi":"10.1016/j.jcat.2025.116172","DOIUrl":"10.1016/j.jcat.2025.116172","url":null,"abstract":"<div><div>The active oxygen, which was generated through surface oxygen vacancy, showed high activities in HCHO catalytic oxidation by Co₃O₄ but why the active oxygen was so highly active remained unclear. In this study, density functional theory calculations were performed to unravel the role of active oxygen in HCHO catalytic oxidation on the Co₃O₄ (1<!--> <!-->1<!--> <!-->1) surface. The reaction paths of HCHO catalytic oxidation on perfect and defective Co₃O₄ (1<!--> <!-->1<!--> <!-->1) surfaces <em>via</em> three possible reaction mechanisms (MvK, E–R and L–H) were investigated. The results showed that, on the perfect Co₃O₄ (1<!--> <!-->1<!--> <!-->1) surface, the HCHO catalytic oxidation only followed the MvK mechanism. On the defective surface, the E–R and L–H mechanisms showed advantage over MvK mechanism because of the low energy barriers of C<img>H bond cleavage. Moreover, owing to the active O, the L–H mechanism showed great advantage because of the extremely low energy barrier of 0.1 eV for the first C<img>H bond cleavage. Further electronic structure calculations revealed that the high activity of active oxygen was mainly attributed to its high unsaturation degree, which induced a strong attraction of active oxygen to the H of HCHO and promoted C<img>H bond cleavage.</div></div>","PeriodicalId":346,"journal":{"name":"Journal of Catalysis","volume":"448 ","pages":"Article 116172"},"PeriodicalIF":6.5,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143893875","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":"Using machine learning to guide the synthesis of supported palladium catalysts with desired palladium dispersion","authors":"Kubra Tiras, Burcu Oral, Nazlinur Koparipek Arslan, Sila Alemdar, Ramazan Yildirim, Alper Uzun","doi":"10.1016/j.jcat.2025.116176","DOIUrl":"https://doi.org/10.1016/j.jcat.2025.116176","url":null,"abstract":"Supported palladium catalysts are indispensable in a wide range of industries, including petrochemicals, pharmaceuticals, and the automotive sector. The dispersion of palladium within these catalysts, primarily determined by the average nanoparticle size, significantly influences both the catalytic properties and the utilization efficiency of palladium. This study explores the relationships between various catalyst synthesis parameters and the resulting Pd nanoparticle size/dispersion. We developed a machine learning (ML) model to guide future synthesis efforts aimed at achieving specific palladium dispersion levels. Data were collected from previous studies on supported Pd catalysts published between 2000 and 2023, encompassing 1543 distinct catalysts. Of these, 1295 data points were used to construct the ML model. Key synthesis parameters—such as synthesis method, metal loading, support type, support surface area, metal precursor, solvent, solvent pH, support’s point of zero charge, and calcination/reduction conditions—were identified as independent variables, while dispersion and average Pd nanoparticle size served as dependent variables. A random forest (RF) regression model was employed to predict dispersion (in %), validated through 5-fold cross-validation. The model achieved root mean squared errors (RMSE) of 9.5 (training) and 14.9 (testing) in Pd dispersion (in %) prediction. Experimental synthesis of new supported palladium catalysts using different synthesis parameters confirmed the model’s predictions, yielding an RMSE of 5.4. Additionally, data from the literature published in 2024 were also used to validate the model, the comparison resulted in an RMSE of 5.9. This ML approach offers significant potential for precisely controlling palladium dispersion during catalyst synthesis, moving beyond traditional trial-and-error methods. It holds a broad potential to significantly improve palladium utilization across a variety of industrial applications.","PeriodicalId":346,"journal":{"name":"Journal of Catalysis","volume":"44 1","pages":""},"PeriodicalIF":7.3,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143885359","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 adsorbate mechanism in OER process achieved by the surface nitridation of the polydopamine modified electrodes","authors":"Chenglu Liang ,&nbsp;Longxia Wang ,&nbsp;Weiyi Li ,&nbsp;Xianbao Liu ,&nbsp;Jingyao Yin ,&nbsp;Zhiyan Feng ,&nbsp;Rong Guo ,&nbsp;Yang Liu ,&nbsp;Qianting Wang ,&nbsp;Chan Zheng","doi":"10.1016/j.jcat.2025.116169","DOIUrl":"10.1016/j.jcat.2025.116169","url":null,"abstract":"<div><div>The rate determining oxygen evolution reaction (OER) remains a challenge for hydrogen production through water electrolysis. Currently, OER mechanism of catalysts was regarded either following the adsorbate evolution mechanism (AEM) pathway, or the lattice oxygen oxidation mechanism (LOM) pathway. The LOM driven catalysts can directly form O-O bonds, thus accelerating the overall reaction. However, due to the dynamic formation of lattice oxygen, the leaching of uncoordinated metal ions usually leads to poor stability. Balancing the OER activity and stability in the LOM driven catalysts remained challenging. Herein, a catalyst electrode with emerged dual adsorbate mechanism (DAM) was constructed via the coordination of polydopamine and nitridation of a series of bimetallic oxides precursors (FeCo, FeNi, FeCu and CoCu). In the DAM driven electrode, both the metal center and lattice oxygen center participate in the OER cycles and formed the triangular *O-M-*<strong>O</strong> key intermediate, significantly reducing the energy barrier of the OER process, resulting in excellent OER activity and stability. The proposed DAM mechanism was verified by the experimental and theoretical calculation. Excellent OER performance was achieved in FeCo based electrodes with an over potential of 194/253 mV at a current density of 10/100 mA cm⁻² with greatly enhanced durability.</div></div>","PeriodicalId":346,"journal":{"name":"Journal of Catalysis","volume":"448 ","pages":"Article 116169"},"PeriodicalIF":6.5,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143885366","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":"Unraveling the role of CH3S* intermediates for efficient methane and hydrogen sulfide reforming over Mo/Al2O3 catalysts","authors":"Jundao Wu ,&nbsp;Zeai Huang ,&nbsp;Zhen He ,&nbsp;Rustem Zairov ,&nbsp;Xiaoting He ,&nbsp;Yue Huang ,&nbsp;Mengyao Fu ,&nbsp;Chengdong Yuan ,&nbsp;Oleg G. Sinyashin ,&nbsp;Ying Zhou","doi":"10.1016/j.jcat.2025.116168","DOIUrl":"10.1016/j.jcat.2025.116168","url":null,"abstract":"<div><div>The catalytic methane(CH₄) and hydrogen sulfide(H₂S) reforming (H₂SMR) represents a promising approach for producing high-value sulfur-carbon compounds and hydrogen without generating the greenhouse gas of CO₂. Despite its significant potential, the mechanistic understanding of interactions between CH₄ and H₂S remains contentious, posing substantial challenges for catalyst development. In this study, we employed a Mo/Al₂O₃ catalyst to elucidate synergistic conversion pathways between CH₄ and H₂S during H₂SMR. At 1173 K with a reaction duration of 0.5 h, conversion rates of CH₄ and H₂S reached 63.7 % and 59.2 %, respectively, accompanied by H₂ and CS₂ production rates of 688.8 μmol g⁻¹ min⁻¹ and 444.3 μmol g⁻¹ min⁻¹, respectively. Notably, the catalyst exhibited stable performance over 5 h without significant deactivation, in contrast to pure methane cracking reactions where CH₄ conversion rapidly declined from 43.6 % to 14.3 %. Through <em>in-situ</em> diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) combined with alternating CH₄/H₂S exposure experiments, we successfully tracked the synergistic conversion pathway on the Mo/Al₂O₃ catalyst. These investigations revealed that the formation of CH₃S intermediates serves as a critical step facilitating CS₂ generation. This mechanistic insight not only advances fundamental understanding of H₂SMR reaction pathways but also provides a rational foundation for designing optimized catalysts with enhanced stability and extended operational lifetimes. The identification of this intermediate-driven mechanism addresses previous controversies regarding CH₄-H₂S interactions and offers strategic guidance for developing efficient sulfur-resistant catalytic systems.</div></div>","PeriodicalId":346,"journal":{"name":"Journal of Catalysis","volume":"448 ","pages":"Article 116168"},"PeriodicalIF":6.5,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143890135","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":"Bimetallic NiCu catalyst with tailored d-band center derived from nanoflower-like LDHs for efficient and tunable selectivity of maleic anhydride hydrogenation","authors":"Chengliang Wang ,&nbsp;Xia Guo ,&nbsp;Jinbian Lv ,&nbsp;Yin Zhang ,&nbsp;Haitao Li ,&nbsp;Jie Gao ,&nbsp;Wei Wei ,&nbsp;Di Zhang ,&nbsp;Yongxiang Zhao","doi":"10.1016/j.jcat.2025.116190","DOIUrl":"10.1016/j.jcat.2025.116190","url":null,"abstract":"<div><div>The primary products of the direct hydrogenation of Maleic Anhydride (MA) are Succinic Anhydride (SAH) and γ-butyrolactone (GBL). Achieving selective synthesis of these products by regulating the composition, structure, and textural properties remains a focal point in the research field of maleic anhydride hydrogenation. Based on the characteristic of atomic level uniform distribution of cations of layered double hydroxides (LDHs), a highly loaded, highly dispersed and homogenized NiCu alloy bimetallic catalyst was synthesized using NiCuAl-LDHs as precursor. Compared with Ni/Al₂O₃ catalyst derived from NiAl-LDHs, the introduction of Cu can effectively improve the hydrogenation activity of C=C bonds while inhibiting the hydrogenolysis of C=O bonds. Under identical reaction conditions, the primary product of the Ni/Al₂O₃ catalyst was γ-butyrolactone (GBL) with a yield of 94.2 %, whereas the primary product of the NiCu_0.4/Al₂O₃ catalyst was Succinic Anhydride (SAH) with a yield of 90.5 %. The introduction of Cu resulted in the formation of a homogeneous NiCu alloy phase in the catalyst, which significantly influenced the adsorption configurations and adsorption energies of the reactants and intermediates. This effect can be attributed to the electronic interactions between Ni and Cu, which shift the d-band center of Ni away from the Fermi energy level, thereby facilitating the directed synthesis of Succinic Anhydride (SAH) and γ-butyrolactone (GBL). These findings were confirmed by various characterization techniques and DFT theoretical calculations. Future catalyst development in maleic anhydride hydrogenation will significantly benefit from the design approach and research ideas presented in this study.</div></div>","PeriodicalId":346,"journal":{"name":"Journal of Catalysis","volume":"448 ","pages":"Article 116190"},"PeriodicalIF":6.5,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143890170","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":"N-position isomerization to enhance the CO2 photoreduction performance of bipyridine-based covalent organic frameworks","authors":"Mingming Chu,&nbsp;Wenjing Sun,&nbsp;Songbing Yu,&nbsp;Yuanhang Li,&nbsp;Fangyu Zhu,&nbsp;Lijuan Yu,&nbsp;Yongyong Cao,&nbsp;Xuebo Cao,&nbsp;Yiming Li","doi":"10.1016/j.jcat.2025.116177","DOIUrl":"10.1016/j.jcat.2025.116177","url":null,"abstract":"<div><div>Covalent organic frameworks (COFs) that incorporate heterocycles featuring multiple nitrogen atoms, such as triazine, bipyridine, and heptazine, are seen as promising heterogeneous photocatalysts for CO₂ photoreduction, while the substantial effect of N-atom relative locations in this transformation has rarely been systematically studied. Herein, a collection of isostructural porphyrin-based COF catalysts bearing bipheyl, 2–2′-bipyridine and 3–3′-bipyridine are judiciously designed for CO₂ photoreduction under simulated sunlight irradiation (1000 W/m²). As results, comparing with the frequently used biphenyl and 2–2′-bipyridine unit, the porphyrin COF incorporating 3–3′-bipyridine yields a significant enhancement in photoelectric properties, and the CO production rate of 3–3′-Bpy-COF is 2 and 10 times higher than that of 2–2′-Bpy-COF and Bp-COF. Insights on the origin of the improved photocatalytic activity and reaction mechanism are further investigated, revealing above tiny variation of N sites results in a larger dipole moment for the 3–3′-Bpy-COF, facilitating the separation and transfer of photogenerated excitons. Moreover, The X-ray Photoelectron Spectroscopy (XPS) and Density Functional Theory (DFT) calculations reveal that the 3–3′-bipyridine N-atoms can strategically adjust the electron density surrounding the M−N4 active center of porphyrins, which stabilize the *COOH intermediate and reduce the energy barrier of the rate-determining step. This work highlights the collaborative influence of porphyrin and the steric location of N atoms within COFs photocatalysts for CO₂ reduction reaction, offering a new insight to design COFs endowed with exceptional capabilities for photocatalysis.</div></div>","PeriodicalId":346,"journal":{"name":"Journal of Catalysis","volume":"448 ","pages":"Article 116177"},"PeriodicalIF":6.5,"publicationDate":"2025-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143885364","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":"Promoting electrocatalysts design combining general thermodynamic evaluation and specific kinetic study","authors":"Han Lu ,&nbsp;Jun Long ,&nbsp;Huan Li ,&nbsp;Hao Li ,&nbsp;Jianping Xiao","doi":"10.1016/j.jcat.2025.116175","DOIUrl":"10.1016/j.jcat.2025.116175","url":null,"abstract":"<div><div>Electrochemical synthesis of chemicals has attracted much research interest in recent years. The rational design of the electrocatalysts is of great importance in improving the reaction activity. To this end, the Reaction Phase Diagram (RPD), with a comprehensive consideration of all possible reaction mechanisms, has offered a valid tool for the thermodynamic evaluation of catalysts. However, facile thermodynamics is merely a prerequisite of high activity, not a sufficient condition. The kinetics should also be considered for further catalyst design, which can be achieved by the method of electric field controlling constant potential (EFC-CP) for electrochemical barrier calculation. In this perspective, we proposed an efficient strategy for electrocatalyst design via general thermodynamic evaluation and specific kinetic study based on the above methods. The application of this strategy in the development of electrocatalysts for NH₃ synthesis from NO was also introduced.</div></div>","PeriodicalId":346,"journal":{"name":"Journal of Catalysis","volume":"448 ","pages":"Article 116175"},"PeriodicalIF":6.5,"publicationDate":"2025-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143885361","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":"Interaction of hydrocarbons containing four hydrogen atoms with condensed phases: Classification of H/D exchange mechanisms and mechanism selection algorithm","authors":"Dmitriy M. Zakharov ,&nbsp;Maxim V. Ananyev","doi":"10.1016/j.jcat.2025.116173","DOIUrl":"10.1016/j.jcat.2025.116173","url":null,"abstract":"<div><div>The paper focuses on an analysis of the mechanisms of hydrogen interaction between gases containing 4 hydrogen atoms and a condensed phase in terms of H/D exchange. Based on the theory of five types of exchange, different cases of mechanisms are analysed according to the accepted values of probabilities of hydrogen isotope exchange between the gas and condensed phases. The analyses made it possible to classify the mechanisms into 3 groups: one-step, two-step, and multistep. Two-step and multistep groups contain two subgroups each. The paper shows that all groups of mechanisms are distinguishable experimentally. An algorithm for selecting the exchange mechanism is proposed. The implementation of the proposed algorithm is shown on a number of experimental data known in the literature. Hydrogen exchange mechanisms have been revised for the following systems: CH₄-H₂SO₄, CH₄-H₂-Ni and CH₄-H₂-Pt-Rh.</div></div>","PeriodicalId":346,"journal":{"name":"Journal of Catalysis","volume":"448 ","pages":"Article 116173"},"PeriodicalIF":6.5,"publicationDate":"2025-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143885363","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":"Fluorination modulates the interaction of water with MgO catalysts during propylene glycol dehydrogenation","authors":"Song Tian ,&nbsp;Jian Lu ,&nbsp;Jimmy A. Faria Albanese","doi":"10.1016/j.jcat.2025.116167","DOIUrl":"10.1016/j.jcat.2025.116167","url":null,"abstract":"<div><div>The influence of water on catalytic reactions and catalysts is an unavoidable point of concern in biomass valorization. In this study, we develop a fluorine-modified magnesium oxide catalyst (MgO-F) and explored the role of fluorine in the dehydrogenation of propylene glycol to hydroxyacetone in the presence of water. MgO-F is a mixed phase of magnesium oxide, magnesium fluoride, and oxyfluoride structure, resulting in changes to its electronic properties and consequently to its acidity and alkalinity. Detailed kinetics suggested that fluorine accelerates the dehydrogenation reaction rate while increasing the selectivity to allyl alcohol and propanol in absence of water. Increasing water pressure lowers the apparent barriers but hardly alters the reaction order of propylene glycol on MgO-F catalyst. In contrast, the MgO catalyst exhibits lower reaction orders and increased activation barriers under similar conditions. Further kinetic isotope effect (KIE) studies showed that the water actively participates in the reaction on MgO catalyst, whereas on the MgO-F catalyst negligible effects were observed. This weaker interaction with water led to improved stability and reduced kinetic sensitivity towards water. These results demonstrate the ability of fluorine to tailor the interaction of water molecules with metal oxide surfaces, which ultimately modifies the activity, selectivity, and stability of the catalyst.</div></div>","PeriodicalId":346,"journal":{"name":"Journal of Catalysis","volume":"448 ","pages":"Article 116167"},"PeriodicalIF":6.5,"publicationDate":"2025-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143878036","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":"Multi-descriptors guided constructing the microenvironment of frustrated Lewis pair bi-active sites in functionalized MOFs toward Sabatier optimal for catalytic hydrogenation","authors":"Linmeng Wang ,&nbsp;Shihao Feng ,&nbsp;Hongyi Gao ,&nbsp;Yunfeng Lu ,&nbsp;Jingjing Wang ,&nbsp;Ge Wang","doi":"10.1016/j.jcat.2025.116165","DOIUrl":"10.1016/j.jcat.2025.116165","url":null,"abstract":"<div><div>Precise design and regulation of active site accessibility and chemical properties within metal–organic frameworks (MOFs) are crucial for enhancing catalytic performance, yet pose significant challenges. This study presents a design strategy for functionalized MOF-808 catalysts featuring frustrated Lewis pair (FLP) bi-active sites for catalytic hydrogenation. More specifically, we modulated the microenvironment of Lewis acid-base sites (LA-LB) by 4 categories of monocarboxylic acid ligands (i.e., the 6-substituted BR₂ piperidine-2-carboxylic acid (FLP1-R), 1-substituted BR₂ pyrazole-2-carboxylic acid (FLP2-R), 5-substituted BR₂ pyrrolidine-2-carboxylic acid (FLP3-R) and 6-substituted BR₂ pyridine-2-carboxylic acid (FLP4-R)) exchange, in which the LA coordinated the substituent group (−R) is −H, –OH, –NH₂, –CH₃, −Br, −Cl, −F, –NO₂, −CF₃, or –CN. Utilizing density functional theory (DFT), it elucidates the electronic-level regulation mechanisms affecting catalytic performance. We establish screening principles for 40 functionalized MOFs, revealing linear relationships between the geometric and electronic structures of the active moiety (neutral FLP-R) and both adsorption energy and Gibbs free energy barriers. Multi-descriptors, the dihedral angle between LA, LB and the critical points (c₁ and c₂) of electron localization function (ELF) upon dual active sites (φ_c1-LB-LA-c2), the distance of LA and LB (D_LA&amp;LB) and local chemical potential (μ_L) of FLP-R were firstly proposed to identify candidates favoring dissociative H₂ adsorption over chemisorbed dicyclopentadiene (DCPD), thereby mitigating bi-active site due to strongly bound. Furthermore, the intrinsic descriptor <span><math><mrow><msubsup><mrow><mo>|</mo><mi>ε</mi></mrow><mrow><mi>p</mi></mrow><mi>B</mi></msubsup><mrow><mo>|</mo><mo>+</mo><mo>|</mo></mrow><msubsup><mi>ε</mi><mrow><mi>p</mi></mrow><mi>N</mi></msubsup><mrow><mo>|</mo></mrow></mrow></math></span> derived by the p band center of B atom (LA) and N atom (LB) yield an inverted volcano-shaped curve, with FLP3-CH₃, FLP4-F, FLP4-CH₃, and FLP4-OH functionalized MOF-808 positioned at the optimal point, balancing H₂ dissociation and the hydrogenation of 8,9-dihydrodicyclopentadiene (8,9-DHDCPD). Our work bridges the inherent characteristics of catalysts and their catalytic activities through the development of multi-descriptors, paving the way for high-performance MOF design.</div></div>","PeriodicalId":346,"journal":{"name":"Journal of Catalysis","volume":"448 ","pages":"Article 116165"},"PeriodicalIF":6.5,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143876381","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}