Enhanced interfacial water dissociation on a hydrated iron porphyrin single-atom catalyst in graphene.

ABSTRACT: Single Atom Catalysis (SAC) is an expanding field of heterogeneous catalysis in which single metallic atoms embedded in different materials catalyze a chemical reaction, but these new catalytic materials still lack fundamental understanding when used in electrochemical environments. Recent characterizations of non-noble metals like Fe deposited on N-doped graphitic materials have evidenced two types of Fe-N₄ fourfold coordination, either of pyridine type or of porphyrin type. Here, we study these defects embedded in a graphene sheet and immersed in an explicit aqueous medium at the quantum level. While the Fe-pyridine SAC model is clear cut and widely studied, it is not the case for the Fe-porphyrin SAC that remains ill-defined, because of the necessary embedding of odd-membered

SUBMITTER: Scalfi L 

PROVIDER: S-EPMC10622426 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature