A Convergent Materials Design Paradigm Across Electro‐ and Photocatalysis for Sustainable Hydrogen Peroxide Production

ABSTRACT Hydrogen peroxide (H 2 O 2 ) has re‐emerged as a pivotal oxidant and carbon‐neutral energy carrier for sustainable chemical manufacturing. Electrocatalytic and photocatalytic routes offer promising alternatives to the conventional anthraquinone process, yet most studies treat these disciplines as isolated fields. This review unifies both within a single conceptual framework, systematically examining how defect engineering, coordination modulation, and heterostructure construction govern the binding energetics of key reaction intermediates, thereby steering selectivity toward H 2 O 2 . By establishing structure‐performance correlations across diverse material families, from metal alloys, single‐atom catalysts, and carbon‐based materials in electrocatalysis to metal oxides, sulfides, carbon nitrides, metal‐organic frameworks, covalent organic frameworks, and covalent triazine frameworks, in photocatalysis, we derive general design principles bridging electro‐ and photocatalysis. Building on these mechanistic and materials insights, we discuss emerging practical applications, including decentralized wastewater treatment, point‐of‐use disinfection, and integration with renewable energy sources for off‐grid H 2 O 2 production. The review concludes with perspectives on programmable active‐site design, light‐electricity coupled systems, and artificial intelligence‐driven catalysis, outlining a roadmap for the rational development of efficient, selective, and scalable H 2 O 2 production technologies.