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

作者：Yang, Ti-Long; Ni, Shao-Fei; Qin, Peng; Dang, Li^*

来源：Chemical Communications, 2018, 54(9): 1113-1116.

DOI：10.1039/c7cc08632f

• EFFECTIVE CORE POTENTIALS
• MOLECULAR CALCULATIONS
• AB-INITIO
• TRANSITION-METAL
• H-2 EVOLUTION
• BASIS-SETS
• MOS2
• REDUCTION
• ELECTROCATALYSTS
• INTERCONVERSION

Density functional theory (DFT) calculations show that H-2 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 H-2 evolution from the intermolecular H+/H- coupling between sulfur hydride complexes and hydrated protons.

• 出版日期2018-1-28
• 单位汕头大学