Design of Single Atom Catalysts

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...

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Published inAdvances in physics: X Vol. 6; no. 1
Main Authors Yu, Zuran, Xu, Haoxiang, Cheng, Daojian
Format Journal Article
LanguageEnglish
Published Abingdon Taylor & Francis 01.01.2021
Taylor & Francis Ltd
Taylor & Francis Group
Subjects
Adsorption
computational design
Copyright
Density functional theory
DFT calculations
Energy
energy descriptors
Graphene
Laboratories
machine-learning
Nanoparticles
Single atom catalysts
structure descriptors
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Summary: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.
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ISSN:2374-6149
2374-6149
DOI:10.1080/23746149.2021.1905545