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

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.