Introduction
Bimonthly, started in 1957
Administrator
Shanxi Provincial Education Department
Sponsor
Taiyuan University of Technology
Publisher
Ed. Office of Journal of TYUT
Editor-in-Chief
SUN Hongbin
ISSN: 1007-9432
CN: 14-1220/N
Administrator
Shanxi Provincial Education Department
Sponsor
Taiyuan University of Technology
Publisher
Ed. Office of Journal of TYUT
Editor-in-Chief
SUN Hongbin
ISSN: 1007-9432
CN: 14-1220/N
location: home > paper >
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Influence of Stress on the Activity for Hydrogen Evolution Reaction over MoS2 Nanoribbons
DOI:
10.16355/j.cnki.issn1007-9432tyut.2017.04.010
Received:
Accepted:
| Corresponding author | Institute | |
| LI Xiuyan | College of Physics and Optoelectronic Engineering, Taiyuan University of Technology |
abstract:
The first-principles method based on density functional theory (DFT) was adopted to investigate the influence of stress on the geometry structure,catalytic activity and electronic properties of MoS2 nanoribbons for hydrogen evolution reaction (HER) systematically.The results show that the catalytic HER activity of MoS2 nanoribbons can be improved within a certain compressive stress range,while the tensile stress produces negative effects on the HER activity.MoS2 nanoribbons have the highest HER activity when the strain reaches-13％.The overlap of the electronic states of S atom and H atom around-0.2～0.3 eV near the Fermi level is beneficial to the catalytic HER activity of MoS2 nanoribbons when MoS2 nanoribbons suffer strain. |
Keywords:
MoS2 nanoribbon;stress;hydrogen evolution reaction;catalytic activity;electronic property