ChemCatChem最新文献_第7页

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

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

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

Iridium-Doped Monoclinic Zirconia as a Catalyst for the Oxygen Evolution Reaction 掺铱单斜氧化锆作为析氧反应的催化剂

IF 3.9 3区化学

ChemCatChem Pub Date : 2025-07-15 DOI: 10.1002/cctc.202500769

Mathias Stokkebye Nissen, Heine Anton Hansen

{"title":"Iridium-Doped Monoclinic Zirconia as a Catalyst for the Oxygen Evolution Reaction","authors":"Mathias Stokkebye Nissen, Heine Anton Hansen","doi":"10.1002/cctc.202500769","DOIUrl":"10.1002/cctc.202500769","url":null,"abstract":"New acid-stable catalysts that reduce reliance on iridium (Ir) for the oxygen evolution reaction (OER) could pave the way for efficient energy conversion and storage. Using DFT this work investigates Ir-dopings of the monoclinic <math></math> (<math></math>) surface as an Ir-lean OER catalyst. It is found that these Ir-doped surfaces are likely to segregate into their constituent oxide phases, <math></math> and <math></math>. The OER activity is limited due to under binding of the OER intermediates on pure <math></math> and overbinding on the Ir-doped surface, both leading to high overpotentials. Water adsorption on the surface layer stabilizes all surfaces, with a more pronounced stabilization observed for the Ir-doped systems. This adsorption significantly impacts the activity for the nondoped surface, as leaving a surface site unoccupied creates a high energy state in the band gap, making the surface highly reactive. A similar situation is found for an Ir-doped surface, contrasted by the formation of lower energy states.","PeriodicalId":141,"journal":{"name":"ChemCatChem","volume":"17 18","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cctc.202500769","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145101282","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

Highly Acyclic Selective Cobalt Catalysts for Butadiene Dimerization 丁二烯二聚的高无环选择性钴催化剂

IF 3.9 3区化学

ChemCatChem Pub Date : 2025-07-15 DOI: 10.1002/cctc.202500788

Joseph H. P. Cockcroft, Gary S. Nichol, Jarle Holt, Joost Smit, Jennifer A. Garden, Stephen P. Thomas

引用次数: 0

Electrocatalytic Urea Synthesis via C─N Coupling: Catalyst Design and Mechanistic Insights 通过C─N偶联的电催化尿素合成：催化剂设计和机理的见解

IF 3.9 3区化学

ChemCatChem Pub Date : 2025-07-15 DOI: 10.1002/cctc.202500779

Jinjie Zhuang, Jing Song, Wei Shi, Jiaying Tian, Xinxin Kong, Lu Lu, Peiyong Qin

{"title":"Electrocatalytic Urea Synthesis via C─N Coupling: Catalyst Design and Mechanistic Insights","authors":"Jinjie Zhuang, Jing Song, Wei Shi, Jiaying Tian, Xinxin Kong, Lu Lu, Peiyong Qin","doi":"10.1002/cctc.202500779","DOIUrl":"10.1002/cctc.202500779","url":null,"abstract":"Electrocatalytic urea synthesis has emerged as a promising green strategy for sustainable nitrogen and carbon utilization, which is achieved by coupling CO₂ with small nitrogenous molecules (e.g., N₂, NO₃⁻, NO₂⁻) to form C─N bonds under mild conditions. This review systematically summarizes recent research advances in electrocatalytic urea synthesis, with a focus on catalyst design strategies, reaction mechanisms, and performance optimization. First, diverse catalytic synthesis approaches, such as vacancy engineering, heteroatom doping, crystal facet engineering, atomic-scale modulation, alloying, and heterostructure construction are analyzed to assess their impact on catalytic activity, selectivity, and stability. Then, mechanistic insights into C─N coupling reactions are discussed, including key reaction intermediates, proton-coupled electron transfer processes, and the influence of catalytic active sites on product selectivity. Next, advanced characterization techniques and detection methods for the precise quantification of urea are reviewed. Finally, future challenges and opportunities in electrocatalytic urea synthesis are highlighted. This review aims to provide a comprehensive understanding of electrocatalytic urea synthesis and to guide the rational design of efficient catalysts, thereby accelerating the development of sustainable urea production.","PeriodicalId":141,"journal":{"name":"ChemCatChem","volume":"17 16","pages":""},"PeriodicalIF":3.9,"publicationDate":"2025-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144905347","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

Group I tert-Amylates: A Comparative Study in Hydrophosphination Reactions I族叔戊酯：氢膦化反应的比较研究

IF 3.9 3区化学

ChemCatChem Pub Date : 2025-07-15 DOI: 10.1002/cctc.202500752

Dr. Diego R. Javier-Jiménez, Dr. Matthew B. Reuter, Emma J. Finfer, Gavin A. Sicard, Prof. Dr. Rory Waterman

引用次数: 0