Design Principles of Single‐Atom Catalysts for Oxygen Evolution Reaction: From Targeted Structures to Active Sites

Hydrogen production from electrolytic water electrolysis is considered a viable method for hydrogen production with significant social value due to its clean and pollution‐free nature, high hydrogen production efficiency, and purity, but the anode oxygen evolution reaction (OER) process is complex and kinetically slow. Single‐atom catalysts (SACs) with 100% atom utilization and homogeneous active sites often exhibit high catalytic activity and are expected to be extensively applied. The catalytic performance of OER can be further improved by precise regulation of the structure through electronic effects, coordination environment, heteroatomic doping, and so on. In this review, the mechanisms of OER under different conditions are introduced, the latest research progress of SACs in the field of OER is systematically summarized, and then the effects of various structural regulation strategies on catalytic performance are discussed, and principles and ideas for the design of SACs for OER are proposed. In the end, the outstanding issues and current challenges in this field are summarized. In this review, the dynamic oxygen evolution reaction (OER) mechanisms, the research progress, a variety of structural regulation methods of single‐atom catalysts (SACs) to improve the activity and stability, design principles as well as opportunities and challenges of SACs for OER are discussed systematically.