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

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A mechanism study on the hydrogen evolution reaction catalyzed by molybdenum disulfide complexes
Chemical Communications ( IF 4.3 ) Pub Date : 2017-12-25 00:00:00 , DOI: 10.1039/c7cc08632f
Ti-Long Yang _{1,

2,

3,

4,

5} , Shao-Fei Ni _{1,

2,

3} , Peng Qin _{3,

4,

5} , Li Dang _{1,

2,

3,

4,

5}

Affiliation

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.

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