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Review Article

Understanding the structure–performance relationship of active sites at atomic scale

Runze LiDingsheng Wang( )
Department of Chemistry, Tsinghua University, Beijing 100084, China
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Graphical Abstract

It is very important to understand the relationship between structure and performance of catalysts at atomic scale by using key descriptors for rational design and performance improvement of catalysts.

Abstract

Metal-based atomically dispersed catalysts have attracted more attention because of their excellent catalytic performance and nearly 100% atom utilization. Therefore, it is very important to comprehensively and systematically understand the relationship between catalytic active sites and catalytic performance at atomic scale. Here, we discuss and summarize in detail the key and fundamental factors affecting the active site, and relate them to the catalytic performance. First, we describe the effectiveness of active site design by coordination effects. Then, the role of chemical bonds in the active sites in changing the reaction performance is discussed. In addition, for intermetallic compounds, we explore how the spacing of active atoms affects the catalytic behavior. Moreover, the importance of synergistic effect in catalyst design is further discussed. Finally, the key parameters affecting the catalytic performance at atomic scale are summarized, and the main challenges and development prospects of atomic catalysts in the future are put forward.

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Nano Research
Pages 6888-6923
Cite this article:
Li R, Wang D. Understanding the structure–performance relationship of active sites at atomic scale. Nano Research, 2022, 15(8): 6888-6923. https://doi.org/10.1007/s12274-022-4371-x
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Received: 13 February 2022
Revised: 22 March 2022
Accepted: 28 March 2022
Published: 14 June 2022
© Tsinghua University Press 2022
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