Mechanical bending induced catalytic activity enhancement of monolayer 1 T'-MoS2 for hydrogen evolution reaction
Mechanical bending induced catalytic activity enhancement of monolayer 1 T'-MoS2 for hydrogen evolution reaction
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DOI：
10.1007/s11051-017-3996-2
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发表时间：
2017
影响因子：
2.5
通讯作者：
Fu Yong Qing
中科院分区：
文献类型：
--
作者：
Shi Wenwu;Wang Zhiguo;Fu Yong Qing
In this paper, mechanisms behind enhancement of catalytic activity of MoS2mono-layer (three atomic layers) for hydrogen evolution reaction (HER) by mechanically applying bending strain were investigated using density functional theory. Results showed that with the increase of bending strains, the Gibbs free energy for hydrogen adsorption on the MoS2mono-layer was decreased from 0.18 to −0.04 eV and to 0.13 eV for the bend strains applied along the zigzag and armchair directions, respectively. The mechanism for the enhanced catalytic activity comes from the changes of density of electronic states near the Fermi energy level, which are induced by the changes of the Mo-S and Mo-Mo bonds upon bending. This report provides a new design methodology to improve the catalytic activity of catalysts based on two-dimensional transition metal dichalcogenides through a simple mechanical bending.
