Wenhao Zhao, Shifu Wang, El Mehdi Chatir, Xuning Li, Yanqiang Huang
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Hence, this review explores the underlying mechanisms for CO<sub>2</sub> to C<sub>2+</sub> product conversion, emphasizing catalyst design strategies to enhance C─C coupling efficiency and selectivity. Furthermore, recent advances in in situ characterization techniques that provide atomic-level insights into reaction intermediates and active site evolution are discussed. Finally, the potential of machine learning approaches in accelerating catalysts discovery by optimizing SACs structures, identifying key design parameters, and predicting catalytic performance is highlighted. Overall, this study aims to provide a comprehensive reference for the rational design of SACs for effective and selective CO<sub>2</sub> conversion into C<sub>2</sub> products.</p>","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":" ","pages":"e00545"},"PeriodicalIF":3.5000,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Design Principles of Single-Atom Catalysts for Electrocatalytic CO<sub>2</sub> Reduction to High-Value Hydrocarbons.\",\"authors\":\"Wenhao Zhao, Shifu Wang, El Mehdi Chatir, Xuning Li, Yanqiang Huang\",\"doi\":\"10.1002/asia.202500545\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>The CO<sub>2</sub> electrochemical reduction (CO<sub>2</sub>RR) is regarded as a promising approach to mitigate carbon emissions while producing valuable chemical feedstocks and fuels. Among the possible products, multi-carbon (C<sub>2+</sub>) compounds such as ethylene and ethanol are highly desirable due to their higher energy density and industrial relevance. Recently, single-atom catalysts (SACs) have emerged as a powerful class of electrocatalysts in CO<sub>2</sub>RR, offering high atomic efficiency and tunable active sites. However, challenges such as sluggish C─C coupling kinetics, dynamic evolution of the catalytic sites, limited understanding of reaction mechanism, and difficulties at controlling product selectivity hinder their further development for large-scale application. Hence, this review explores the underlying mechanisms for CO<sub>2</sub> to C<sub>2+</sub> product conversion, emphasizing catalyst design strategies to enhance C─C coupling efficiency and selectivity. Furthermore, recent advances in in situ characterization techniques that provide atomic-level insights into reaction intermediates and active site evolution are discussed. Finally, the potential of machine learning approaches in accelerating catalysts discovery by optimizing SACs structures, identifying key design parameters, and predicting catalytic performance is highlighted. Overall, this study aims to provide a comprehensive reference for the rational design of SACs for effective and selective CO<sub>2</sub> conversion into C<sub>2</sub> products.</p>\",\"PeriodicalId\":145,\"journal\":{\"name\":\"Chemistry - An Asian Journal\",\"volume\":\" \",\"pages\":\"e00545\"},\"PeriodicalIF\":3.5000,\"publicationDate\":\"2025-06-06\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemistry - An Asian Journal\",\"FirstCategoryId\":\"1\",\"ListUrlMain\":\"https://doi.org/10.1002/asia.202500545\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemistry - An Asian Journal","FirstCategoryId":"1","ListUrlMain":"https://doi.org/10.1002/asia.202500545","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Design Principles of Single-Atom Catalysts for Electrocatalytic CO2 Reduction to High-Value Hydrocarbons.
The CO2 electrochemical reduction (CO2RR) is regarded as a promising approach to mitigate carbon emissions while producing valuable chemical feedstocks and fuels. Among the possible products, multi-carbon (C2+) compounds such as ethylene and ethanol are highly desirable due to their higher energy density and industrial relevance. Recently, single-atom catalysts (SACs) have emerged as a powerful class of electrocatalysts in CO2RR, offering high atomic efficiency and tunable active sites. However, challenges such as sluggish C─C coupling kinetics, dynamic evolution of the catalytic sites, limited understanding of reaction mechanism, and difficulties at controlling product selectivity hinder their further development for large-scale application. Hence, this review explores the underlying mechanisms for CO2 to C2+ product conversion, emphasizing catalyst design strategies to enhance C─C coupling efficiency and selectivity. Furthermore, recent advances in in situ characterization techniques that provide atomic-level insights into reaction intermediates and active site evolution are discussed. Finally, the potential of machine learning approaches in accelerating catalysts discovery by optimizing SACs structures, identifying key design parameters, and predicting catalytic performance is highlighted. Overall, this study aims to provide a comprehensive reference for the rational design of SACs for effective and selective CO2 conversion into C2 products.
期刊介绍:
Chemistry—An Asian Journal is an international high-impact journal for chemistry in its broadest sense. The journal covers all aspects of chemistry from biochemistry through organic and inorganic chemistry to physical chemistry, including interdisciplinary topics.
Chemistry—An Asian Journal publishes Full Papers, Communications, and Focus Reviews.
A professional editorial team headed by Dr. Theresa Kueckmann and an Editorial Board (headed by Professor Susumu Kitagawa) ensure the highest quality of the peer-review process, the contents and the production of the journal.
Chemistry—An Asian Journal is published on behalf of the Asian Chemical Editorial Society (ACES), an association of numerous Asian chemical societies, and supported by the Gesellschaft Deutscher Chemiker (GDCh, German Chemical Society), ChemPubSoc Europe, and the Federation of Asian Chemical Societies (FACS).