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Abstract | Cited by

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.

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

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