Atomically dispersed metal site materials for hydrogen energy utilization: Theoretical and experimental study in fuel cells and water electrolysis

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Atomically dispersed metal site (ADMS) materials have emerged as a promising class of materials for electrocatalysis reactions in the field of energy conversion. Characterized by individual metal atoms dispersed on suitable supports, ADMS materials provide unique catalytic sites with highly tunable electronic structures. This review summarizes recent advancements in the field, with a focus on the critical roles of support materials, coordination environments, and the mechanisms underlying catalytic activity at the atomic level. First, commonly used density functional theory (DFT) simulations are reviewed, emphasizing their pivotal role in elucidating reaction mechanisms and predicting the behavior of ADMS in electrochemical reactions for hydrogen energy utilization. Then, advancements in ADMS for half-cell electrochemical reactions, including oxygen evolution reaction, hydrogen evolution reaction, and oxygen reduction reaction, as well as their applications in fuel cells and water splitting, are summarized. Finally, the challenges and future prospects of ADMS are discussed. This review underscores the transformative potential of ADMS in electrocatalysis, paving the way for innovative and sustainable energy conversion technologies.