{"title":"Insight Into the Dynamic Active Sites and Catalytic Mechanism for CO2 Hydrogenation Reaction","authors":"You Han, Qin Hong, Chang-Jun Liu, Yao Nian","doi":"10.1002/wcms.70006","DOIUrl":null,"url":null,"abstract":"<div>\n \n <p>The catalytic CO<sub>2</sub> hydrogenation to produce valuable fuels and chemicals holds immense importance in addressing energy scarcity and environmental degradation. Given that the real catalytic reaction system is complex and dynamic, the structure of catalysts might experience dynamic evolution under real reaction conditions. It implies that the real active sites might only generated during the reaction process. The induction factor of dynamic evolution of active sites could be reactants, intermediates, products, and other local chemical environments. Utilizing in-situ/operando characterization techniques allows for the real-time observation of the dynamic evolution process, further combining multiscale theoretical simulations can effectively reveal the refined structure of real active sites and catalytic mechanisms. Herein, we summarized the latest advancements in understanding the dynamic active sites and catalytic mechanisms during the real reaction process for the CO<sub>2</sub> hydrogenation to C<sub>1</sub> products (CH<sub>3</sub>OH, CO, and CH<sub>4</sub>). The dynamic evolutions of the catalyst in morphology, size, valence state, and interface between active component and support were discussed, respectively. Future research could benefit from more in-situ characterization and theoretical simulation to explore the microstructure and reaction mechanism, aiming to produce high conversion and selectivity catalysts for CO<sub>2</sub> hydrogenation reactions.</p>\n </div>","PeriodicalId":236,"journal":{"name":"Wiley Interdisciplinary Reviews: Computational Molecular Science","volume":"15 1","pages":""},"PeriodicalIF":16.8000,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Wiley Interdisciplinary Reviews: Computational Molecular Science","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/wcms.70006","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
The catalytic CO2 hydrogenation to produce valuable fuels and chemicals holds immense importance in addressing energy scarcity and environmental degradation. Given that the real catalytic reaction system is complex and dynamic, the structure of catalysts might experience dynamic evolution under real reaction conditions. It implies that the real active sites might only generated during the reaction process. The induction factor of dynamic evolution of active sites could be reactants, intermediates, products, and other local chemical environments. Utilizing in-situ/operando characterization techniques allows for the real-time observation of the dynamic evolution process, further combining multiscale theoretical simulations can effectively reveal the refined structure of real active sites and catalytic mechanisms. Herein, we summarized the latest advancements in understanding the dynamic active sites and catalytic mechanisms during the real reaction process for the CO2 hydrogenation to C1 products (CH3OH, CO, and CH4). The dynamic evolutions of the catalyst in morphology, size, valence state, and interface between active component and support were discussed, respectively. Future research could benefit from more in-situ characterization and theoretical simulation to explore the microstructure and reaction mechanism, aiming to produce high conversion and selectivity catalysts for CO2 hydrogenation reactions.
期刊介绍:
Computational molecular sciences harness the power of rigorous chemical and physical theories, employing computer-based modeling, specialized hardware, software development, algorithm design, and database management to explore and illuminate every facet of molecular sciences. These interdisciplinary approaches form a bridge between chemistry, biology, and materials sciences, establishing connections with adjacent application-driven fields in both chemistry and biology. WIREs Computational Molecular Science stands as a platform to comprehensively review and spotlight research from these dynamic and interconnected fields.