Understanding Single-Atom Catalysis in View of Theory,JACS Au

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Understanding Single-Atom Catalysis in View of Theory
JACS Au ( IF 8.5 ) Pub Date : 2021-11-22 , DOI: 10.1021/jacsau.1c00384
Wenhua Zhang _{1,

2} , Qiang Fu ₁ , Qiquan Luo ₃ , Li Sheng ₄ , Jinlong Yang _{1,

4}

Affiliation

In the past decade, isolated single atoms have been successfully dispersed on various substrates, with their potential applications being intensively investigated in different reactions. While the essential target of research in single-atom catalysis is the precise synthesis of stable single-atom catalysts (SACs) with clear configurations and impressive catalytic performance, theoretical investigations have also played important roles in identifying active sites, revealing catalytic mechanisms, and establishing structure–activity relationships. Nevertheless, special attention should still be paid in theoretical works to the particularity of SACs. In this Perspective, we will summarize the theoretical progress made on the understanding of the rich phenomena in single-atom catalysis. We focus on the determination of local structures of SACs via comparison between experiments and simulations, the discovery of distinctive catalytic mechanisms induced by multiadsorption, synergetic effects, and dynamic evolutions, to name a few, the proposal of criteria for theoretically designing SACs, and the extension of original concepts of single-atom catalysis. We hope that this Perspective will inspire more in-depth thinking on future theoretical studies of SACs.

中文翻译：

从理论理解单原子催化

在过去的十年中，孤立的单原子已成功地分散在各种基材上，它们在不同反应中的潜在应用得到了深入研究。虽然单原子催化研究的基本目标是精确合成具有清晰构型和令人印象深刻的催化性能的稳定单原子催化剂 (SAC)，但理论研究在识别活性位点、揭示催化机制和建立结构-活性关系。尽管如此，在理论工作中仍应特别注意 SAC 的特殊性。在这个视角中，我们将总结在理解单原子催化中的丰富现象方面取得的理论进展。我们专注于通过实验和模拟之间的比较来确定 SACs 的局部结构，发现由多重吸附、协同效应和动态演化引起的独特催化机制，仅举几例，提出了理论设计 SACs 的标准，以及单原子催化原始概念的扩展。我们希望这个视角能够激发对 SAC 未来理论研究的更深入思考。

更新日期：2021-12-27

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