Theoretical insights into single-atom catalysts
- 1 September 2020
- journal article
- review article
- Published by Royal Society of Chemistry (RSC) in Chemical Society Reviews
- Vol. 49 (22), 8156-8178
- https://doi.org/10.1039/d0cs00795a
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.Keywords
Funding Information
- National Natural Science Foundation of China (21525626, 21761132023, 21606169)
- National Basic Research Program of China (2016YFB0600901)
- Project 211 (B06006)
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