Catalysis Letters最新文献

{"title":"Density Functional Theory (DFT), ADME, Molecular Docking and Molecular Dynamics Simulations of Synthesized 1,2,3,4-tetrahydropyrimidine Derivatives","authors":"Ravi Bansal,&nbsp;Gajendra Kumar Inwati,&nbsp;Pratibha Sharma,&nbsp;Ashok Kumar,&nbsp;Ruchi Bharti","doi":"10.1007/s10562-026-05306-7","DOIUrl":"10.1007/s10562-026-05306-7","url":null,"abstract":"<div><p>We report a concise, one-pot three-component synthesis of biologically relevant 1,2,3,4-tetrahydropyrimidinone carbonitriles from aryl aldehydes, ethyl 2-cyanoacetate, and urea, catalyzed by NiCl₂ (2 mol%) in ethanol at room temperature. The method delivers isolated yields up to 95% under green conditions. Products were characterized by FT-IR, ¹H/¹³C NMR, and mass spectrometry. To rationalize structure and reactivity, DFT (B3LYP/6-311 + + G(d,2p)) calculations were performed. Frontier orbital analysis and MEP maps highlight electron-rich carbonyl/nitrile regions, as well as positive potential near N–H sites, in agreement with observed spectroscopic features. For a representative compound (4a), Electron Localization Function (ELF), Natural Bond Orbital (NBO), and RDG analyses further delineate bonding and weak interactions, and computed NMR chemical shifts show good agreement with experiment (coalesced NH in DMSO-d₆). Preliminary molecular docking and molecular dynamics simulations against selected protein targets provide qualitative insight into protein–ligand interactions for this scaffold. Overall, the protocol couples operational simplicity and benign media with supportive computation, offering an efficient entry to functionalized tetrahydropyrimidinone carbonitriles.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":"156 4","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147341339","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Promoting Methyl Glycolate Yield Via Low-Temperature H2 Activation in Atmospheric Hydrogenation of Dimethyl Oxalate","authors":"Xian Kan,&nbsp;Peipei Lei,&nbsp;Chao Wang,&nbsp;Qihong Xue,&nbsp;Tianfu Zhang,&nbsp;Jiaming Wang,&nbsp;Jiangang Chen","doi":"10.1007/s10562-025-05292-2","DOIUrl":"10.1007/s10562-025-05292-2","url":null,"abstract":"<div><p>The effect of reduction temperature on the low-temperature hydrogen activation capacity of Cu/SiO₂ prepared by the gel-hydrothermal method and its atmospheric pressure hydrogenation activity is investigated in this work. XPS and FTIR reveal that insufficient reduction of the catalyst occurs at low temperatures. Cu²⁺ is completely reduced to lower valence species at temperature above 250 °C. XRD and N₂O titration confirm that the Cu⁰ underwent severe agglomeration at reduction temperatures above 300 °C, whereas H₂-TPD confirms that the catalysts reduced at 250–300 °C exhibit optimal low-temperature hydrogen activation capacity. Reaction tests show that the efficient low-temperature hydrogen activation of Cu/SiO₂ catalysts is a crucial factor in improving MG yields. The catalyst reduced at 250 ~ 300 °C achieved about 90% DMO conversion and 85% MG selectivity at 170 °C and 0.1 MPa.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":"156 4","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147340227","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Impact of GO Incorporation on the Performance of Pd-ZIF-8 Catalyst for Chemoselective Hydrogenation of α, β-Unsaturated Carbonyl Compounds","authors":"Manoj Kumar Mohapatra,&nbsp;Jitendra Satam","doi":"10.1007/s10562-026-05335-2","DOIUrl":"10.1007/s10562-026-05335-2","url":null,"abstract":"<div><p>Herein, we report the construction and application of a Pd-GO-ZIF-8 composite catalyst for chemoselective hydrogenation of the C = C bond in α,β-unsaturated ketones and aldehydes. The mixed catalytic system of palladium (Pd) and graphene oxide (GO) on zeolitic imidazolate framework-8 (ZIF-8) was found to be an effective catalytic system that exhibits multiple advantages, such as a large surface area, high porosity, surface electron distribution, and space restriction. The characterization of the catalysts using X-ray diffraction (XRD), Fourier Transform Infrared (FTIR), Brunauer-Emmett-Teller (BET), X-ray Photoelectron Spectroscopy (XPS), Scanning Electron Microscopy (SEM), Transmission Electron Microscopy (TEM), and Raman spectroscopy analysis confirmed that there is an even distribution of palladium metal on the ZIF framework and also the preservation of porosity. The catalyst was found selectively hydrogenate the C=C bond without affecting the carbonyl group. A comparative study of Pd-GO, Pd-ZIF-8, and Pd-GO-ZIF-8 systems revealed that the hybrid Pd-GO-ZIF-8 exhibited better activity and selectivity, which could be attributed to enhanced electron transfer and substrate absorption rates. The synergism between the GO layer and the ZIF framework results in the spread of electrons and the creation of a favourable environment that encourages the selective hydrogenation of the olefin group. The GO insertion in the Pd-ZIF-8 matrix was found to improve the selectivity towards C=C hydrogenation by approximately 30–32% in Pd-GO-ZIF-8. The catalyst was found to be recyclable for five cycles with minimal loss in activity. This study emerges as a potential hybrid catalytic system for selective hydrogenation in synthetic organic chemistry.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":"156 4","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147340226","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Trivalent Metal Cation Exchanged-Phosphotungstic Acid Salts: Efficient Catalysts for the Oxidation of Geraniol with Hydrogen Peroxide","authors":"Márcio J. da Silva,&nbsp;Rafael L. Temóteo,&nbsp;Ricardo Natalino,&nbsp;Rene C. da Silva,&nbsp;Sukarno O. Ferreira","doi":"10.1007/s10562-025-05294-0","DOIUrl":"10.1007/s10562-025-05294-0","url":null,"abstract":"<div><p>In this work, we have assessed the activity of various trivalent metal cations exchanged-phosphotungstic acid salts in oxidation reactions of geraniol using a green oxidant (i.e., hydrogen peroxide). A series of metal salts with general formulae MPW₁₂O₄₀ (M³⁺ = Ga, Al, In, Fe, Al, and In) was synthesized and evaluated as catalysts in the hydrogen peroxide oxidation of terpene alcohols, having geraniol as a model molecule. To understand how the nature of the metal cation impacts its activity, the main reaction parameters were assessed in reactions catalyzed by different heteropoly salts. Among the metal salts assessed, the most active and selective catalyst was the iron phosphotungstate. All the metal phosphotungstates were characterized by FT-IR, TG/DSC, BET, XRD, SEM-EDS, and potentiometric titration analyses. Besides geraniol, nerol, linalool, and β-citronellol were also successfully oxidized. Special attention was devoted to correlating the properties of catalysts with their activity. Iron(III) phosphotungstate was an efficient and recyclable catalyst, achieving high conversion (&gt; 90%) and selectivity to epoxide (&gt; 90%) in the oxidation of geraniol with a green oxidant (hydrogen peroxide).</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":"156 4","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10562-025-05294-0.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147340228","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Combined CoNi2S4/LaCu0.5Fe0.5O3 Nanocatalyst for Efficient Synthesis of Propargylamines via Solvent-Free A3-Coupling Reactions","authors":"Elham Rahimpour,&nbsp;Mojtaba Amini,&nbsp;Ali Akbar Khandar,&nbsp;Alireza Pourvahabi Anbari,&nbsp;Serge Zhuiykov","doi":"10.1007/s10562-026-05326-3","DOIUrl":"10.1007/s10562-026-05326-3","url":null,"abstract":"<div><p>In this study, a novel nanocomposite catalyst consisting of spinel CoNi₂S₄ nanoparticles supported on LaCu_0.5Fe_0.5O₃ perovskite was successfully synthesized and applied to the A³-coupling reaction for the efficient synthesis of propargylamines. Comprehensive structural, morphological, and surface characterizations (FT-IR, XRD, XPS, SEM, EDX, TEM, BET, AAS, and GC-MASS) confirmed the formation of a well-defined and stable redox-active composite enriched with oxygen vacancies and mixed-valence metal centers. These intrinsic features endowed the catalyst with remarkable activity, excellent selectivity, and outstanding stability under solvent-free conditions. Importantly, the catalyst maintained its efficiency over multiple reaction cycles without noticeable loss of performance. The synergistic interplay between the perovskite matrix and the spinel sulfide phase enhanced electron transport and increased the accessibility of active sites, thereby facilitating efficient C–C and C–N bond formation under mild conditions. Overall, this work highlights the potential of engineered perovskite–spinel nanocomposites as robust, sustainable, and highly efficient catalysts for modern organic transformations and green chemistry applications.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":"156 4","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147340229","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First Insights into the Use of Activated Carbons as Catalysts for Selective Oligomerization of Glycerol","authors":"Italo O. Monteiro,&nbsp;Matheus Z. Gonçalves,&nbsp;Cristiane A. Henriques,&nbsp;Alexandre B. Gaspar","doi":"10.1007/s10562-026-05316-5","DOIUrl":"10.1007/s10562-026-05316-5","url":null,"abstract":"<div><p>Glycerol oligomerization is one of the alternatives to add commercial value to surplus glycerol from biodiesel industries. Also known as glycerol self-etherification, the oligomerization process aims to produce short-chain polyglycerols, mainly diglycerol. Short-chain polyglycerols are suitable for the manufacture of food, cosmetics, and polymers. Selective glycerol oligomerization can be achieved using basic and form-selective catalysts. Due to their outstanding physical and chemical properties, activated carbons (ACs) were evaluated as catalysts for the selective oligomerization of glycerol. Different methodologies were used to modify a commercial H₃PO₄-AC: thermal treatment, hydrothermal treatment with NH₄OH, and chemical treatment with KOH. The study mainly focused on investigating the catalytic activity of different AC structures: (1) oxygen-containing functional groups (OCFGs); (2) phosphorus-containing functional groups (PCFGs); (3) nitrogen-containing functional groups (NCFGs); and (4) K-intercalated species. The synthesized ACs were characterized through CHN elemental analysis, X-ray fluorescence (XRF), X-ray diffraction (XRD), N₂ physisorption, Fourier Transform Infrared Spectroscopy (FTIR), thermogravimetry (TG), and acid-base titration. The catalytic tests were carried out at 230 °C for 8, 16, and 24 h and with catalyst loadings of 2 wt%, 4 wt%, and 6 wt%. OCFGs and NCFGs did not exhibit significant catalytic activity during glycerol oligomerization tests. For the acid-activated carbons, PCFGs were found to be active sites producing both polyglycerols and dehydration products. The intercalated potassium of the basic carbon leached completely and selectively produced short-chain polyglycerols through homogeneous catalysis (X_G^{24 h, 2 wt%} = 29%, Y_DG^{24 h, 2 wt%} = 24%).</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":"156 4","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147339829","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Tartaric Acid Modified HY Zeolite for Efficient C–C Bond Cleavage of Phenolic Dimers","authors":"Wanchun Li,&nbsp;Xin Wang,&nbsp;Ziying Ju,&nbsp;Kexin Xiao,&nbsp;Xuan Meng,&nbsp;Li Shi,&nbsp;Naiwang Liu","doi":"10.1007/s10562-026-05330-7","DOIUrl":"10.1007/s10562-026-05330-7","url":null,"abstract":"<div><p>Phenolic oligomers, abundant by-products from phenol and methanol alkylation and lignin valorization processes, contain resistant interunit C–C bonds that hinder their further utilization. Herein, we report a green and efficient catalytic system for the C–C bond cleavage of phenolic dimers over tartaric acid-modified HY zeolite, enabling the upcycling of phenolic wastes into valuable phenolic monomers. Moderate tartaric acid treatment (0.1 M) effectively removes both extra-framework and a portion of the framework aluminum species, generating secondary mesopores and exposing more accessible Brønsted acid sites on the external surface and within mesopores. Among the catalysts tested, 0.1 TA-HY exhibits the best performance, increasing the phenolic dimer conversion from 52.6% with unmodified HY to 61% and significantly enhancing the yield of monomeric phenols at 330 °C for 2 h. Under the optimal conditions of 7 g phenolic dimer mixture, 0.49 g catalyst, 14 mL methanol, 330 °C, and 2 h, the conversion of phenolic dimers and the yield of monocyclic phenols reached maximum values of 75.1% and 65.3%, respectively. Comprehensive characterization (XRD, ²⁷Al MAS NMR, N₂ adsorption, Py-IR, DTBP-IR, and TG/DTG) confirms that mild acid modification optimizes both pore structure and acidity while maintaining the integrity of the FAU framework. Spearman correlation analysis (r = 0.8) indicates that the number of accessible external and mesoporous Brønsted acid sites is strongly correlated with catalytic activity for C–C bond cleavage. Mechanistic investigations suggest that the reaction proceeds via proton-assisted pathways on Brønsted acid sites, with methanol acting synergistically through its hydrogen-donating and solvent roles to enhance substrate activation and stabilize intermediates. This work provides a sustainable approach to converting phenolic residues into high-value monomers through zeolite acidity regulation and mild organic acid modification.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":"156 4","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147339830","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Polymer Supported Ruthenium and Palladium Based Bi-Metallic Catalyst for Tandem Cross-Coupling/Transfer Hydrogenation","authors":"Sushanta Kumar Meher,&nbsp;Ashish Kumar Behera,&nbsp;Sunil Roul,&nbsp;Priyabrata Dash,&nbsp;Krishnan Venkatasubbaiah","doi":"10.1007/s10562-025-05297-x","DOIUrl":"10.1007/s10562-025-05297-x","url":null,"abstract":"<div><p>Development of two transition metal based catalytic systems offer advantages over single metal based catalytic systems. More interestingly heterogenous two transition metal based catalytic systems offer easy separation, reusability and high thermal stability. Here, we report a systematic approach to develop heterogenous two transition metals namely palladium and ruthenium-based catalyst for the tandem Suzuki coupling and transfer hydrogenation reaction. The catalysts were characterized using a wide variety of techniques including SEM, TEM, solid state NMR and ICP-OES. The catalytic system showed good reactivity towards tandem Suzuki coupling and transfer hydrogenation reaction, wide substrate scope and very good reusability.</p><h3>Graphical Abstract</h3><p>Cross-linked polystyrene anchored palladium and ruthenium based heterogenous system was developed for one-pot reaction namely Suzuki coupling and transfer hydrogenation reaction. The stability and recyclability of the catalyst for the Suzuki coupling and transfer hydrogenation reaction was also studied for up to 5 cycles.</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":"156 3","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147339847","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Aqueous Onion Extract Catalyzed One-Pot, Sustainable and Green Synthesis of 5-Substituted 1,2,4-Triazolidine-3-thiones in Water and In silico ADME Evaluation","authors":"Santhiya Ramasamy,&nbsp;Loganathan Selvaraj,&nbsp;Rajendran Eswaran,&nbsp;Seenivasa Perumal Muthu","doi":"10.1007/s10562-026-05307-6","DOIUrl":"10.1007/s10562-026-05307-6","url":null,"abstract":"<div><p>A simple, convenient, environmentally friendly, and sustainable green protocol has been developed for the synthesis of biologically significant 5-substituted 1,2,4-triazolidine-3-thiones in excellent yields (72–97%). This green method involves a one-pot condensation between aldehydes or ketones with thiosemicarbazide at 70 °C, employing sustainable aqueous onion extract as a green catalyst in water as the reaction medium. A wide range of substrates, including aryl, heteroaryl, and aliphatic aldehydes or ketones, were efficiently transformed into the corresponding 1,2,4-triazolidine-3-thiones <b>3</b> or spiro 1,2,4-triazolidine-3-thiones <b>5</b> with high yields. Water, as a green solvent, enables the reaction to proceed smoothly while supporting a sustainable synthetic protocol. The present methodology aligns well with green chemistry principles by utilizing a biodegradable catalyst, an eco-friendly solvent, avoiding column chromatography, reducing reaction time, and achieving high yields with improved atom economy. Furthermore, in silico ADME profiling of all synthesized triazolidine-3-thione derivatives was performed using the SwissADME online tool to evaluate their drug-likeness, including BBB permeability, oral bioavailability, compliance with Lipinski’s rule of five, and synthetic accessibility. Among the synthesized compounds, the selected derivatives, such as <b>3a</b>,<b> 3c</b>,<b> 3d</b>,<b> 3q</b>, and <b>5a</b>, demonstrate a more balanced pharmacokinetic profile.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div><div><p>Aqueous Onion Extract Catalyzed Sustainable and Green Synthesis of 5-Substituted 1,2,4-Triazolidine-3-thiones in Water and In silico ADME Evaluation</p></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":"156 3","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147338903","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Impact of Nitrogen Species on Fe-Co Dual-Atom Catalysts: Enhancing Oxygen Reduction Reaction and Proton Exchange Membrane Fuel Cell Performance","authors":"Yinuo Wang,&nbsp;Guizhi Xu,&nbsp;Xiao Hu,&nbsp;Liang Chang,&nbsp;Zhiyuan Guo,&nbsp;Jiayao Deng,&nbsp;Wenting Hu,&nbsp;Hongjie Zhang","doi":"10.1007/s10562-026-05329-0","DOIUrl":"10.1007/s10562-026-05329-0","url":null,"abstract":"<div><p>Single atom of transition metals (iron, cobalt, etc.) anchored on N-doped carbon materials (M-N-C) have become promising alternatives to Pt/C catalyst for oxygen reduction reaction (ORR) and proton exchange membrane fuel cells (PEMFC). Dual-atom catalysts (DACs) can further improve their performance due to the synergistic effect between two adjacent metal atoms, but the structure-activity relationship of the dual-metal-atom active site remains unclear, especially the impact of coordinated nitrogen species. Herein, we use a pre-carbonization and impregnation method to construct two different nitrogen coordinated Fe-Co dual-metal-atom active sites on carbon support. The existence of bimetallic dimer structure has been proved by HAADF-STEM and XAFS characterization. XPS results suggest that the pyridinic N and pyrrolic N content is different in two Fe-Co dual-atom catalysts. The experimental and theoretical ORR activity both suggest Fe-Co active site coordinated by pyridinic nitrogen is more favorable for ORR and PEMFC performance. Our work provides a deep insight into the relationship between the N species and activity of Fe-Co dual-metal-atom ORR catalysts.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":508,"journal":{"name":"Catalysis Letters","volume":"156 3","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147338582","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}