2024
DOI: 10.1002/cctc.202401084
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Theoretical Understandings on Mechanisms of Hydrogenation Activities Using Graphene‐Based Single‐Atom Catalysts

Chao Lv,
De‐Li Chen

Abstract: Single‐atom catalysts (SACs) have emerged as a promising class of catalysts in various fields, owing to their well‐defined active centers, tunable coordination environments, and high reaction selectivity. Among the diverse supports, graphene‐based SACs have garnered significant attention due to their exceptional properties in hydrogenation reactions. This review elucidates recent advancements in theoretical investigations of the electronic and geometric structures of metal SACs, with a focus on modulation stra… Show more

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