4.8 Article

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


Volume 15, Issue 8, Pages 6888-6923


DOI: 10.1007/s12274-022-4371-x


single-atom catalysts; coordination environment; structure-performance relationship; electronic structure; synergistic effect


  1. National Natural Science Foundation of China [22171157, 21871159, 21890383]
  2. Science and Technology Key Project of Guangdong Province of China [2020B010188002]
  3. National Key R&D Program of China [2018YFA0702003]

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This article discusses the key factors affecting the catalytic performance of metal-based atomically dispersed catalysts and their relationship with the active sites. It first introduces the effectiveness of active site design through coordination effects, then discusses the role of chemical bonds in the active sites and the influence of the spacing of active atoms in intermetallic compounds on catalytic behavior. Additionally, the importance of synergistic effects in catalyst design is emphasized, and the key parameters affecting catalytic performance at the atomic scale are summarized.
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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