From Synthesis to Mechanisms: In‐Depth Exploration of the Dual‐Atom Catalytic Mechanisms Toward Oxygen Electrocatalysis

Abstract Dual‐atom catalysts (DACs) hold a higher metal atom loading and provide greater flexibility in terms of the structural characteristics of their active sites in comparison to single‐atom catalysts. Consequently, DACs hold great promise for achieving improved catalytic performance. This article aims to provide a focused overview of the latest advancements in DACs, covering their synthesis and mechanisms in reversible oxygen electrocatalysis, which plays a key role in sustainable energy conversion and storage technologies. The discussion starts by highlighting the structures of DACs and the differences in diatomic coordination induced by various substrates. Subsequently, the state‐of‐the‐art fabrication strategies of DACs for oxygen electrocatalysis are discussed from several different perspectives. It particularly highlights the challenges of increasing the diatomic loading capacity. More importantly, the main focus of this overview is to investigate the correlation between the configuration and activity in DACs in order to gain a deeper understanding of their active roles in oxygen electrocatalysis. This will be achieved through density functional theory calculations and sophisticated in situ characterization technologies. The aim is to provide guidelines for optimizing and upgrading DACs in oxygen electrocatalysis. Additionally, the overview discusses the current challenges and future prospects in this rapidly evolving area of research.