Metal‐Organic‐Framework‐Based Single‐Atomic Catalysts for Energy Conversion and Storage: Principles, Advances, and Theoretical Understandings

Abstract In recent years, the development of alternative energy‐saving, efficient, and clean catalysts for various electrochemical reactions has attracted increasing research attention. Among the various types of catalysts, single‐atom catalysts (SACs) have unique properties. However, individual atoms are prone to agglomeration due to their high surface energy, which poses a major challenge to the development of SACs. Metal‐organic frameworks (MOFs) have the advantages of high porosity and specific surface area, and MOF materials can be ideal carriers for single atoms, which can be anchored from a monoatomic dispersion of metal atoms by simple pyrolysis. Moreover, single atoms derived from MOF materials have high structural order, allowing them to be modeled using theoretical computational models to enable a deeper understanding of the mechanisms of SACs. SAC synthesis methods and applications in various fields are reviewed. Finally, the catalytic processes of SACs in the context of theoretical calculations are reviewed.