Challenges and Perspectives of Single-Atom-Based Catalysts for Electrochemical Reactions

[Image: see text] Single-atom catalysts (SACs) are emerging as the most promising catalysts for various electrochemical reactions. The isolated dispersion of metal atoms enables high density of active sites, and the simplified structure makes them ideal model systems to study the structure–performance relationships. However, the activity of SACs is still insufficient, and the stability of SACs is usually inferior but has received little attention, hindering their practical applications in real devices. Moreover, the catalytic mechanism on a single metal site is unclear, leading the development of SACs to rely on trial-and-error experiments. How can one break the current bottleneck of active sites density? How can one further increase the activity/stability of metal sites? In this Perspective, we discuss the underlying reasons for the current challenges and identify precisely controlled synthesis involving designed precursors and innovative heat-treatment techniques as the key for the development of high-performance SACs. In addition, advanced operando characterizations and theoretical simulations are essential for uncovering the true structure and electrocatalytic mechanism of an active site. Finally, future directions that may arise breakthroughs are discussed.