Hydrogen adsorption on and diffusion through MoS2 monolayer: First-principles study
Hydrogen adsorption on and diffusion through MoS2 monolayer: First-principles study
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DOI：
10.1016/j.ijhydene.2012.07.069
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发表时间：
2012-10-01
影响因子：
7.2
通讯作者：
Pan, Hui
中科院分区：
文献类型：
--
作者：
Koh, Eugene Wai Keong;Chiu, Cheng Hsin;Pan, Hui
基于密度泛函理论研究了氢在MoS 2单分子膜上的吸附和扩散。我们发现，氢原子更喜欢在单层的S原子键合，从而提高电导率。氢原子也可以通过在8%的应变下克服0.57 eV的能垒而吸附在六边形环的中间。此外，我们表明，MoS 2单层是灵活的，任何单层的机械变形是可逆的，因为Mo-S键的延伸远小于所施加的应变。该单层膜具有较高的能垒（6.56 eV），可以阻挡氢分子从一侧向另一侧扩散。然而，势垒可以减少到1.38 eV，在30%的应变，甚至完全消除通过创建S空位和施加15%的应变。MoS_2单层膜可用于氢气传感器和氢气浓度控制机械阀。版权所有（C）2012，氢能出版物有限责任公司。由爱思唯尔有限公司出版。保留所有权利。
We investigate the hydrogen adsorption on and diffusion through the MoS2 monolayer based on density-functional theory. We show that the hydrogen atom prefers to bond to the S atom at the monolayer, leading to enhanced conductivity. The hydrogen atom can also adsorb at the middle of the hexagon ring by overcoming an energy barrier of 0.57 eV at a strain of 8%. Also, we show that the MoS2 monolayer is flexible and any mechanical deformation of the monolayer is reversible because the extension of the Mo-S bond is much smaller than the applied strain. The monolayer can block the diffusion of hydrogen molecule from one side to the other due to a high energy barrier (6.56 eV). However, the barrier can be reduced to 1.38 eV at a strain of 30% and even totally removed by creating S vacancies and applying a strain of 15%. The MoS2 monolayer may find applications in sensors to detect hydrogen, and as mechanical valve to control the concentration of hydrogen gas. Copyright (C) 2012, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.