Engineering atomic precision: MOF-derived single-and dual-atom catalysts for sustainable hydrogen production

초록

Efficient and durable catalysts are central to the advancement of electrochemical water splitting and sustainable hydrogen production. Among emerging materials, metal-organic framework (MOF)-derived single-atom catalysts (SACs) and dual-atom catalysts (DACs) have shown remarkable promise due to their high atomic utilization, tunable coordination environments, and unique electronic structures. Various synthetic strategies including pyrolysis of MOFs, atomic layer deposition, adsorption-infiltration methods, and defect engineering enable precise control over atomic dispersion while preventing aggregation. SACs provide isolated active sites with welldefined electronic states, whereas DACs introduce synergistic effects between adjacent metal centers, facilitating cooperative redox processes that are particularly advantageous for multi-electron reactions such as the oxygen evolution reaction (OER). Optimized metal-support interactions within MOF-derived carbon matrices further enhance conductivity and catalytic durability, resulting in competitive performance for both the hydrogen evolution reaction (HER) and OER. Despite these advances, challenges remain in terms of stability under acidic and alkaline conditions, scalable synthesis, and limited mechanistic understanding of dynamic active sites. Emerging opportunities from density functional theory calculations, machine learning, and operando spectroscopic techniques hold significant potential for guiding the rational design of next-generation catalysts. This review provides an overview of recent progress and future directions for MOF-derived SACs and DACs in water splitting.

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