A mechanism study on the hydrogen evolution reaction catalyzed by molybdenum disulfide complexes

Abstract

Density functional theory (DFT) calculations show that H₂ evolution is attributed to active sulfur hydrides derived from MoS₂ complexes via two- or three-electron reduction from the synthesized [(PY5Me₂)MoS₂]²⁺. Water acts as a bridge for H₂ evolution from the intermolecular H⁺/H⁻ coupling between sulfur hydride complexes and hydrated protons.