Single-Atom Catalysts (SACs) for High-Efficiency Water Electrolysis: A Comprehensive Review

Hydrogen produced through electrochemical water splitting is considered one of the most promising energy carriers for achieving a sustainable and carbon-neutral future. However, the practical implementation of water electrolysis remains limited by the sluggish kinetics of the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER), as well as the high cost and limited availability of conventional noble-metal catalysts. Single-atom catalysts (SACs), which feature isolated metal atoms anchored on suitable supports, have emerged as an attractive class of electrocatalysts owing to their nearly complete atomic utilization, well-defined active sites, and tunable electronic structures. This review provides a comprehensive overview of recent advances in SACs for electrochemical water splitting. The fundamental mechanisms of HER and OER are first discussed, followed by the influence of the unique electronic structure, coordination environment, and metal–support interactions on catalytic performance. Various bottom-up and top-down synthesis strategies, together with advanced characterization techniques for identifying atomically dispersed active sites and elucidating structure–activity relationships, are systematically summarized. Furthermore, recent progress in noble-metal, non-noble-metal, and dual-atom catalysts is critically reviewed, with emphasis on their roles in regulating electronic structure, reaction intermediate adsorption, catalytic activity, HER/OER kinetics, and long-term stability. Finally, the remaining challenges and future perspectives for the scalable and practical application of SACs in water electrolysis are discussed. Overall, this review highlights the potential of SACs to maximize metal utilization while maintaining high electrocatalytic performance and provides valuable insights for the rational design of next-generation electrocatalysts for sustainable hydrogen production.