ChemCatChem最新文献_第4页

Front Cover: Engineering Substrate Acceptance of Resveratrol O-Methyltransferase from Vitis vinifera for the Selective Synthesis of O-Methyl Protected Biobased Hydroxystyrenes (ChemCatChem 14/2025) 封面：葡萄白藜芦醇o -甲基转移酶用于选择性合成o -甲基保护的生物基羟基苯乙烯的工程底物验收（ChemCatChem 14/2025）

IF 3.9 3区化学

ChemCatChem Pub Date : 2025-07-19 DOI: 10.1002/cctc.70194

Kamela Myrtollari, Andrea M. Chánique, Daniel Kracher, Daniela P. Herrera, Joaquin Gutierrez-Benavente, Andreas Schüller, Robert Kourist

引用次数: 0

Graph-Based High-Throughput Framework for Screening Selective Propane Dehydrogenation Catalysts 基于图的筛选选择性丙烷脱氢催化剂的高通量框架

IF 3.9 3区化学

ChemCatChem Pub Date : 2025-07-19 DOI: 10.1002/cctc.202500803

Ranga Rohit Seemakurthi, Siddharth Deshpande, David P. Dean, Jessica A. Muhlenkamp, Ryan N. Alcala, Aubrey L. Jeffries, Russell J. Clarke, Isha S. Chavan, Justin Senyk, Yinan Xu, Anne Serban, Casey P. O Brien, Abhaya K. Datye, Jason C. Hicks, Jeffrey T. Miller, Jeffrey Greeley

{"title":"Graph-Based High-Throughput Framework for Screening Selective Propane Dehydrogenation Catalysts","authors":"Ranga Rohit Seemakurthi, Siddharth Deshpande, David P. Dean, Jessica A. Muhlenkamp, Ryan N. Alcala, Aubrey L. Jeffries, Russell J. Clarke, Isha S. Chavan, Justin Senyk, Yinan Xu, Anne Serban, Casey P. O Brien, Abhaya K. Datye, Jason C. Hicks, Jeffrey T. Miller, Jeffrey Greeley","doi":"10.1002/cctc.202500803","DOIUrl":"10.1002/cctc.202500803","url":null,"abstract":"High-throughput computational screening is a powerful approach in accelerating the identification of highly selective and stable catalysts. However, it is often hindered by lack of generalized descriptors and the complexity of handling numerous multidentate adsorption configurations. In this study, we propose a computational framework integrating graph theory and python-based databasing tools with robust catalytic descriptors to enable high-throughput screening of alloys for nonoxidative propane dehydrogenation. We derive mechanistic Brønsted–Evans-Polanyi (BEP) correlations for C─H and C─C bond breaking, highlighting the role of metastable binding configurations in transition states involving more than three surface atoms. Although activity and stability descriptors exhibit strong scaling, these descriptors are uncorrelated, enabling construction of a pareto-optimal line identifying alloys with the best balance between activity and selectivity. Known optimal catalysts, including PtZn, PdZn, PtSn, and PdIn, lie on this pareto-optimal line validating the framework. Furthermore, Ir and Rh, typically known for hydrogenolysis, can be engineered for high selectivity by site-isolating active ensembles with high promoter compositions. Experimental validation confirms that Ir1Sn1 remains highly stable and selective over 15 h. Overall, our approach highlights the power of generalized descriptors combined with high-throughput screening and experimental benchmarking to extract key mechanistic insights and computationally design novel catalysts.","PeriodicalId":141,"journal":{"name":"ChemCatChem","volume":"17 18","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cctc.202500803","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145102092","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Cover Feature: Manganese-Triazolylidene Catalysis for The Synthesis of 1,2,3,4-Tetrahydroquinoxalines and Selective Alkylation of Diamines and Anilines with Alcohols and Diols (ChemCatChem 14/2025) 封面专题：锰-三氮吡啶催化1,2,3,4-四氢喹啉的合成及二胺和苯胺与醇和二醇的选择性烷基化（ChemCatChem 14/2025）

IF 3.9 3区化学

ChemCatChem Pub Date : 2025-07-19 DOI: 10.1002/cctc.70193

Beatriz Garcia, Sofia Friães, Daniel Raydan, M. Manuel B. Marques, Beatriz Royo

引用次数: 0

Role of Gas Dropouts in CO₂ Methanation over MOF-Derived Ni₃Fe@C Catalysts: An In Situ XAS and PDF Study mof衍生Ni₃Fe@C催化剂上气体脱出在CO₂甲烷化中的作用：原位XAS和PDF研究

IF 3.9 3区化学

ChemCatChem Pub Date : 2025-07-17 DOI: 10.1002/cctc.202500859

Fabio Manzoni, Sven Strübbe, Leif Rohrbach, Maxime Boniface, Thomas Lunkenbein, Roland Schoch, Wolfgang Kleist, Matthias Bauer, Mirijam Zobel

{"title":"Role of Gas Dropouts in CO₂ Methanation over MOF-Derived Ni₃Fe@C Catalysts: An In Situ XAS and PDF Study","authors":"Fabio Manzoni, Sven Strübbe, Leif Rohrbach, Maxime Boniface, Thomas Lunkenbein, Roland Schoch, Wolfgang Kleist, Matthias Bauer, Mirijam Zobel","doi":"10.1002/cctc.202500859","DOIUrl":"10.1002/cctc.202500859","url":null,"abstract":"With industrial chemical processes facing the challenges of renewable energy supply, catalysts are needed that withstand fluctuations of operating conditions. For methanation reactions using hydrogen from electrocatalytic water splitting, dropouts of hydrogen are amongst the realistic scenarios. While Ni-based catalysts are the most widely used, bimetallic Ni/Fe-based catalysts recently emerged as superior. A new method of preparing highly active metallic catalysts is the decomposition of metal-organic frameworks. Even though it is difficult to control the particle size distribution and the homogeneity of the formed nanoparticles with this method, the carbonaceous features present between the nanoparticles permit avoiding the use of support, leading to a high-loading catalyst with superior stability. Here, we investigate with in situ X-ray absorption spectroscopy and pair distribution function analysis the structural details of a Ni3Fe@C methanation catalyst derived from a metal-organic framework during its activation and catalysis under H2-dropout conditions. Despite the similarity of these phases, it was possible to identify two fcc phases of Ni3Fe and Ni coexisting during catalytic cycling, with a Fe2NiO4 spinel phase appearing during dropouts. This indicates oxidation of the particle surface in the absence of hydrogen, which can be fully recovered by reactivation in pure hydrogen atmosphere, providing high stability of the catalyst during an industrially relevant dropout scenario.","PeriodicalId":141,"journal":{"name":"ChemCatChem","volume":"17 18","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cctc.202500859","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145101661","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Pd/Pt-PW Keggin Systems for H2 Generation: A DFT Study Pd/Pt-PW Keggin制氢系统的DFT研究

IF 3.9 3区化学

ChemCatChem Pub Date : 2025-07-17 DOI: 10.1002/cctc.202500745

Renata Tokarz-Sobieraj, Dorota Rutkowska-Zbik

引用次数: 0

Sonochemical Exfoliation of AlB2 into Few-Layer-Thick Chemically Functionalized Borophene with Inherent Reducing Capability 声化学剥离AlB2成具有固有还原能力的薄层化学功能化硼罗芬

IF 3.9 3区化学

ChemCatChem Pub Date : 2025-07-17 DOI: 10.1002/cctc.202500661

Parth Shah, Kabeer Jasuja

{"title":"Sonochemical Exfoliation of AlB2 into Few-Layer-Thick Chemically Functionalized Borophene with Inherent Reducing Capability","authors":"Parth Shah, Kabeer Jasuja","doi":"10.1002/cctc.202500661","DOIUrl":"10.1002/cctc.202500661","url":null,"abstract":"Ultrasonication-assisted liquid-phase exfoliation of layered metal diborides has emerged as a promising path for obtaining metal-deficient quasi-2D nanostructures. In this study, we show that ultrasonication can be combined with chelation to achieve exfoliation of AlB2 in high yields. We show that ultrasonicating AlB2 crystals in a solution containing ethylenediaminetetraacetate results in nearly metal-free, few-layer-thick nanosheets rich in boron. These nanosheets exhibit crumpled morphology with several instances of crystalline regions. AFM indicates thickness values between 1 and 6 nm with lateral dimensions extending up to a few microns. Chemical analyses show ultra-low aluminum content (Al:B molar ratio as low as 0.04:2) and presence of oxy, hydroxy, and hydride functional groups, rendering these as chemically functionalized borophene (CFB) nanosheets. We found that the yield of nanosheets can be increased up to 30% by choosing an appropriate pH. We further show that these nanosheets exhibit an inherent reducing capability and can catalyze the reduction of gold salt into gold nanoparticles while simultaneously serving as templates to stabilize them, with the growth of nanoparticles up to 10 nm. This study lays the ground for top-down approaches to synthesize chemically functionalized borophene in high yield and presents its potential as an active reducing agent.","PeriodicalId":141,"journal":{"name":"ChemCatChem","volume":"17 18","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145101660","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Core-Shell Structured V-Doped CoPx@FeOOH for Efficient Seawater Electrolysis 核壳结构v掺杂CoPx@FeOOH用于高效海水电解

IF 3.9 3区化学

ChemCatChem Pub Date : 2025-07-17 DOI: 10.1002/cctc.202500850

Gai Li, Yanhui Yu, Chongtai Wang, Daoxiong Wu, Yingjie Hua, Peng Rao, Xinlong Tian, Jing Li

{"title":"Core-Shell Structured V-Doped CoPx@FeOOH for Efficient Seawater Electrolysis","authors":"Gai Li, Yanhui Yu, Chongtai Wang, Daoxiong Wu, Yingjie Hua, Peng Rao, Xinlong Tian, Jing Li","doi":"10.1002/cctc.202500850","DOIUrl":"10.1002/cctc.202500850","url":null,"abstract":"As a renewable energy conversion method, the hydrogen from seawater electrolysis needs to overcome problems such as chlorination reaction and corrosion resistance. Considering these questions, it is vital to design a highly efficient and corrosion-resistant catalyst. Here, we developed a vanadium-doped cobalt phosphide encapsulated within an iron oxyhydroxide shell (V-CoPx@FeOOH) as an efficient core-shell electrocatalyst for the oxygen evolution reaction (OER) in seawater electrolytes. In particular, the OER overpotential of the V-CoPx@FeOOH catalyst at 100 mA cm−2 was 270 mV. Notably, V-CoPx||V-CoPx@FeOOH was able to operate in alkaline seawater at 500 mA cm−2 for more than 1000 h, showing excellent stability. Density functional theory (DFT) calculations indicate that the enhanced HER activity is attributed to the introduction of V, which strengthens the bonding between Co sites and H atoms, and the optimized OER activity results from the presence of both V and Fe, which together optimize the bonding strength between Co sites and OOH intermediates. The highly efficient catalyst of the core-shell structure has great prospects for overall water/seawater electrolysis.","PeriodicalId":141,"journal":{"name":"ChemCatChem","volume":"17 18","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145101662","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Donor–Acceptor Covalent Organic Frameworks for Photocatalytic Water Oxidation and Oxygen Reduction Reactions 光催化水氧化和氧还原反应的供体-受体共价有机框架

IF 3.9 3区化学

ChemCatChem Pub Date : 2025-07-17 DOI: 10.1002/cctc.202501000

Akhtar Alam, Pekham Chakrabortty, Avanti Chakraborty, Samrat Ghosh, Pradip Pachfule

{"title":"Donor–Acceptor Covalent Organic Frameworks for Photocatalytic Water Oxidation and Oxygen Reduction Reactions","authors":"Akhtar Alam, Pekham Chakrabortty, Avanti Chakraborty, Samrat Ghosh, Pradip Pachfule","doi":"10.1002/cctc.202501000","DOIUrl":"10.1002/cctc.202501000","url":null,"abstract":"Covalent organic frameworks (COFs) are considered as the next generation of organic photocatalysts for the conversion of solar energy into fuels or chemicals. Compared to the traditional heterogeneous photocatalysts, COFs have emerged as organic photocatalysts and have been tested for various photocatalytic transformations such as hydrogen evolution, hydrogen peroxide generation, carbon dioxide reduction and organic transformations. In particular, donor–acceptor (D–A) COFs showed enhanced photocatalytic activity, where electron-rich donor (D) and electron-deficient acceptor (A) are alternately arranged in the framework. The high photocatalytic activity of D–A COFs is attributed to the tunable band gap, efficient charge separation and charge transport through the bicontinuous heterojunction. In recent years, several D–A COFs have been reported for photocatalytic reactions, especially tested for photocatalytic generation of hydrogen and hydrogen peroxide involving water oxidation and oxygen reduction reactions. In this review, we have summarized these reports and presented a critical perspective with the fundamental understanding of D–A COFs. In addition, this review discusses the different design principles adopted and the synthesis of crystalline D–A COFs with different linkages and their effect on the photocatalytic efficiency. Finally, this review will provide an overview of the design of D–A COFs for photocatalysis, addressing the challenges and opportunities involved.","PeriodicalId":141,"journal":{"name":"ChemCatChem","volume":"17 16","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144905326","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Expedient, Directed Ir-Catalyzed Diborylation of (Hetero)Biaryls via a Tridentate Ligand 利用三齿配体催化的（杂）双芳基二硼化反应

IF 3.9 3区化学

ChemCatChem Pub Date : 2025-07-17 DOI: 10.1002/cctc.202500915

Paul Stehrer, Marko Hapke

引用次数: 0

Thioxanthone: A Benchmark Photocatalyst for Organic Synthesis 硫氧蒽酮：有机合成的基准光催化剂

IF 3.9 3区化学

ChemCatChem Pub Date : 2025-07-15 DOI: 10.1002/cctc.202500760

Dr. Vera P. Demertzidou, Elpida Skolia, Prof. Christoforos G. Kokotos

引用次数: 0