Deciphering the Proton Reduction Mechanism in a Biomimetic FeFe Hydrogenase: A DFT Study Revealing Metal-Dependent Intermediate Structures and Ligand-Driven Catalysis.

Inspired by [MFe] (M = Fe/Ni) hydrogenases, both FeFe and NiFe complexes follow an analogous E(ECEC) mechanistic pathway for proton reduction, yet they exhibit distinct electronic and structural characteristics governed by the metal identity. The FeF…

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