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Issue 22, 2020
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Theoretical insights into single-atom catalysts

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Abstract

Single-atom catalysts (SACs) with atomically dispersed metals have emerged as a new class of heterogeneous catalysts and have attracted considerable interest because they offer 100% metal atom utilization and show excellent catalytic behavior compared with traditionally supported nano-particles. However, it is challenging to explore the active sites and catalytic mechanisms of SACs through common characterization methods due to the isolated single atoms. Therefore, employing theoretical calculations to determine the nature of SACs’ active sites and the reaction mechanisms is particularly meaningful. This paper describes the nature of SACs by summarizing the diverse applications and properties of SACs, which starts from computational simulation on a couple of important applications of SACs. Then the distinctive and fundamental properties of SACs are discussed. At last, the challenges and future perspectives of computational calculations for SACs are outlined.

Graphical abstract: Theoretical insights into single-atom catalysts

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Article information


Submitted
25 Jun 2020
First published
01 Sep 2020

Chem. Soc. Rev., 2020,49, 8156-8178
Article type
Review Article

Theoretical insights into single-atom catalysts

L. Li, X. Chang, X. Lin, Z. Zhao and J. Gong, Chem. Soc. Rev., 2020, 49, 8156 DOI: 10.1039/D0CS00795A

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