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Hydrogen is widely believed to be a promising fuel to solve the global energy crisis and environmental issues. The catalytic system represented by metal‐supported catalysts is an important process of upgrading the hydrogen source in industry. Single‐atom catalysts (SACs), which inherit the advantages of homogeneous and heterogeneous catalysts, provide a broad prospect for low‐cost H2 production technology. This review focuses on the potential mechanisms in the rational design of SACs, including active sites, coordination configuration, mass loading, heteroatom‐doping, and metal−support interaction. The design strategies of single metal atoms on different supports are reviewed to give a proposal on how to immobilize the atomic active sites and modulate the geometric/electronic structures of SACs. Subsequently, the synergistic effect in SACs and the dynamic evolution of the atomically dispersed heterometal catalysts are introduced, aiming to provide further guidelines for H2 evolution SACs. H2 generation from the water−gas shift reaction and electro‐/photocatalytic water splitting are the main research directions at present. The latest progress of SACs employed in these applications is thoroughly reviewed. At the end of this review, personal perspectives on the prospects and challenges of H2 evolution SACs are put forward, hoping to promote the rapid development of SACs toward superior H2 evolution performance. [ABSTRACT FROM AUTHOR]