Progress on Single‐Atom Photocatalysts for H2 Generation: Material Design, Catalytic Mechanism, and Perspectives

Abstract Solar energy utilization is of great significance to current challenges of the energy crisis and environmental pollution, which benefit the development of the global community to achieve carbon neutrality goals. Hydrogen energy is also treated as a good candidate for future energy supply since its combustion not only supplies high‐density energy but also shows no pollution gas. In particular, photocatalytic water splitting has attracted increasing research as a promising method for H 2 production. Recently, single‐atom (SA) photocatalysts have been proposed as a potential solution to improve catalytic efficiency and lower the costs of photocatalytic water splitting for H 2 generation. Owing to the maximized atom utilization rate, abundant surface active sites, and tunable coordination environment, SA photocatalysts have achieved significant progress. This review reviews developments of advanced SA photocatalysts for H 2 generation regarding the different support materials. The recent progress of titanium dioxide, metal–organic frameworks, two‐dimensional carbon materials, and red phosphorus supported SA photocatalysts are carefully discussed. In particular, the material designs, reaction mechanisms, modulation strategies, and perspectives are highlighted for realizing improved solar‐to‐energy efficiency and H 2 generation rate. This work will supply significant references for future design and synthesis of advanced SA photocatalysts.