{"title":"Design of Single Atom Catalysts","authors":"Zuran Yu, Haoxiang Xu, D. Cheng","doi":"10.1080/23746149.2021.1905545","DOIUrl":null,"url":null,"abstract":"ABSTRACT Over the past decade, computational modeling based on density functional theory (DFT) calculations provides a deep insight into the catalytic mechanism of single-atom catalysts (SACs) and paves way for high-throughput screening of promising SACs. This review summarizes computational methods for the analysis of the electronic structures and catalytic performance of SACs, as well as introduces the utilization of descriptors for the computational design of SACs. We expect that future advances in computational methods will surely help to identify highly effective SACs for a wide variety of reactions. Graphical Abstract","PeriodicalId":7374,"journal":{"name":"Advances in Physics: X","volume":" ","pages":""},"PeriodicalIF":7.7000,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1080/23746149.2021.1905545","citationCount":"7","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Advances in Physics: X","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1080/23746149.2021.1905545","RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"PHYSICS, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 7
Abstract
ABSTRACT Over the past decade, computational modeling based on density functional theory (DFT) calculations provides a deep insight into the catalytic mechanism of single-atom catalysts (SACs) and paves way for high-throughput screening of promising SACs. This review summarizes computational methods for the analysis of the electronic structures and catalytic performance of SACs, as well as introduces the utilization of descriptors for the computational design of SACs. We expect that future advances in computational methods will surely help to identify highly effective SACs for a wide variety of reactions. Graphical Abstract
期刊介绍：
Advances in Physics: X is a fully open-access journal that promotes the centrality of physics and physical measurement to modern science and technology. Advances in Physics: X aims to demonstrate the interconnectivity of physics, meaning the intellectual relationships that exist between one branch of physics and another, as well as the influence of physics across (hence the “X”) traditional boundaries into other disciplines including:
Chemistry
Materials Science
Engineering
Biology
Medicine
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