Ti-Long Yang, Shao-Fei Ni, Peng Qin and Li Dang
Chem. Commun., 2018,54, 1113-1116
DOI:
10.1039/C7CC08632F,
Communication
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.