期刊
APPLIED SURFACE SCIENCE
卷 396, 期 -, 页码 138-143出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.apsusc.2016.10.137
关键词
MoS2 nanoribbon; Edge structure; Hydrogen evolution reaction; Adsorption free energy
类别
资金
- Natural Science Foundation for Young Scientists of Shanxi Province [2015021027]
- Youth Foundation of Taiyuan University of Technology [2013Z032]
- Qualified Personnel Foundation of Taiyuan University of Technology (QPFT) [tyut-rc201333a]
- National Natural Science Foundation of China [51401142]
Density functional theory (DFT) was carried out to investigate the effect of edge structure on the catalytic activity and electronic properties of MoS2 nanoribbons for hydrogen evolution reaction (HER). There are two stable configurations of MoS2 nanoribbons, MoS2 NR-L and MoS2 NR-R, with an energy barrier of 0.035 eV. Four hydrogen adsorbed configurations are obtained by adsorbing the hydrogen atom at the different adsorption sites of two configurations. By calculating the Gibbs free energy and exchange current densities, it is found that these four adsorbed configurations have varied catalytic activity for HER, which demonstrates that location of edge atoms has significantly effect on the catalytic activity for HER. The optimization in HER activities originates from the suitable binding between hydrogen atom and S atom, corresponding to that Gibbs free energy is close to zero. Our results signify that the edge structures play a key role on the HER activity in MoS2 nanoribbons. (C) 2016 Elsevier B.V. All rights reserved.
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