Atomic customization for water electrolysis.

The development of atomic site catalysts has stepped onto a higher stage in recent years. Substantial research progress has been attained, including the precise regulation of atomic moieties, mechanistic deciphering of synergistic catalysis, and substantial enhancement of catalytic performance towards efficient water electrolysis. Herein, this review presents a full picture of atomic customization for water electrolysis catalysts, delivering insights on coordination and geometric structure regulation at the single-atomic scale, inter-site electronic interactions at the dual-atomic scale, synergistic effects of atomic moieties integrated with hierarchical decorations at the cross-scale, as well as dynamic structural evolution at the multi-spatiotemporal scale. Specifically, the variable dependence of site activity and stability on coordination environments and location geometry is dissected, including metal-support interaction variations, local charge redistribution, electronic orbital reconfiguration, and intermediate adsorption optimization. Furthermore, the complementary roles of two atoms in diverse dual-atom moieties are systematically analyzed to unravel regulation rules of inter-site charge transfer, electronic coupling, and spin-state interactions for boosted reactions. On this basis, insights are cast upon synergistic catalysis enabled by integrating atomic moieties with nanoclusters/particles, heterostructures, and various physical fields. More interestingly, the multi-scale dynamic reconstruction of atomically customized catalysts is discussed in terms of local coordination variation, atomic migration and aggregation, and phase transformation. Finally, we critically expound AI-assisted catalyst design, highlighting the frontiers in chemical composition screening, substrate type selection and local structure optimization. This review aims to offer comprehensive insights into the atomic-scale customization of energy materials and further advances in water electrolysis.