Nature‐Inspired Catalysts for Hydrogen Activation and Storage: Biomimetic Strategies for Sustainable Hydrogen Energy

ABSTRACT

Biological systems have developed astoundingly efficient strategies for hydrogen activation and storage that function with unparalleled selectivity and turnover under ambient conditions still unmatched by synthetic technologies. This review integrates advances at the interface of bioinorganic chemistry, materials science, and catalysis that draw inspiration from hydrogenases, nitrogenases, and related metalloenzymes to engineer next‐generation catalysts for sustainable hydrogen energy. We examine the mechanistic principles governing proton‐coupled electron transfer, metal–ligand cooperativity, secondary–sphere interactions, and dynamic cofactor architectures that enable nature's catalysts to mediate reversible H ₂ activation with minimal energetic overhead. Building on these insights, we evaluate synthetic [FeFe], [NiFe], and mononuclear mimics, hybrid bioinorganic constructs, photocatalytic assemblies, and materials–molecule composites that replicate or extend enzymatic functions. The review further underlines emerging directions, including machine‐learning‐accelerated catalyst discovery, synthetic biology for oxygen‐tolerant hydrogenases, and biohybrid systems for reversible hydrogen storage, that collectively point toward scalable, earth‐abundant, and robust catalytic platforms. By elucidating the chemical blueprints that underline life's hydrogen transformations, this work outlines a roadmap for translating biomimetic principles into practical hydrogen technologies capable of meeting future clean‐energy demands.