文献类型：期刊文献

英文题名：First-principles study of the catalytic properties of Co-doped molybdenum disulfide nanoribbons for the hydrogen evolution reaction

作者：Sun, Yuzhuo[1];Li, Chenjia[2];Zhang, Jinduo[2];Feng, Luyao[2];Zhang, Yongze[2];Chang, Junshi[2];Shi, Lijie[2];Wang, Xiaoyuan[3]

机构：[1]Hebei Univ Technol, Sch Chem Engn, Tianjin 300130, Peoples R China;[2]Xindi Energy Engn Technol Co Ltd, Beijing Technol R&D Ctr, Beijing 100176, Peoples R China;[3]East China Univ Sci & Technol, Sch Mech & Power Engn, Key Lab Pressure Syst & Safety, MOE, Shanghai 200237, Peoples R China

年份：2020

卷号：128

期号：4

外文期刊名：JOURNAL OF APPLIED PHYSICS

收录：;EI(收录号：20203509113293);WOS:【SCI-EXPANDED(收录号:WOS:000556329900001)】；

基金：This work was supported by the National Natural Science Foundation of China (Grant No. 11602252).

语种：英文

外文关键词：Electronic properties - Free energy - Electronic structure - Layered semiconductors - Nanocatalysts - Gibbs free energy - Catalyst activity - Density functional theory - Nanoribbons

摘要：Molybdenum disulfide has attracted significant research attention as a nanocatalyst for hydrogen evolution reaction. In this study, the effects of nanoribbons on the catalytic performance of molybdenum disulfide in the hydrogen evolution reaction are evaluated via the density functional theory. Co is considered to be an effective promoter of Mo-based catalysts. Thus, the promotion of the Mo-edge was studied here in a number of Co-substituted surface models. The results show that the electronic structure of the molybdenum disulfide nanoribbons changed after doping with Co atoms; this change significantly reduced the Gibbs free energy of the hydrogen evolution reaction and improved the reaction activity. In addition, the effects of stress regulation on the catalyst were analyzed. Tensile and compressive stresses were applied to the catalyst in the x direction. The results indicate that the distance between atoms changed owing to the effects of stress, and changes were also observed in the electronic properties. The insights obtained from this study will be helpful to further improve the activity of catalysts. Published under license by AIP Publishing.