Water Splitting Reaction Mechanism on Transition Metal (Fe-Cu) Sulphide and Selenide Clusters-А DFT Study.

ABSTRACT: The tetracarbonyl complexes of transition metal chalcogenides M₂X₂(CO)₄, where M = Fe, Co, Ni, Cu and X = S, Se, are examined by density functional theory (DFT). The M₂X₂ core is cyclic with either planar or non-planar geometry. As a sulfide, it is present in natural enzymes and has a selective redox capacity. The reduced forms of the selenide and sulfide complexes are relevant to the hydrogen evolution reaction (HER) and they provide different positions of hydride ligand binding: (i) at a chalcogenide site, (ii) at a particular cation site and (iii) in a midway position forming equal bonds to both cation sites. The full pathway of water decomposition to molecular hydrogen and oxygen is traced by transition state theory. The iron and c

SUBMITTER: Uzunova E 

PROVIDER: S-EPMC10780287 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature