二硫化钼配合物催化析氢反应的机理研究
A mechanism study on the hydrogen evolution reaction catalyzed by molybdenum disulfide complexes.
作者信息
Yang Ti-Long, Ni Shao-Fei, Qin Peng, Dang Li
机构信息
Department of Chemistry and Key Laboratory for Preparation and Application of Ordered Structural Materials of Guangdong Province, Shantou University, Shantou, Guangdong, 515063, P. R. China.
出版信息
Chem Commun (Camb). 2018 Jan 25;54(9):1113-1116. doi: 10.1039/c7cc08632f.
PMID:29333555
Abstract
Density functional theory (DFT) calculations show that H evolution is attributed to active sulfur hydrides derived from MoS complexes via two- or three-electron reduction from the synthesized [(PY5Me)MoS]. Water acts as a bridge for H evolution from the intermolecular H/H coupling between sulfur hydride complexes and hydrated protons.
摘要
密度泛函理论（DFT）计算表明，氢的析出归因于通过合成的[(PY5Me)MoS]进行两电子或三电子还原而从MoS络合物衍生出的活性硫氢化物。水作为硫氢化物络合物与水合质子之间分子间H/H耦合产生氢析出的桥梁。
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