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作者
作者:Wang, ZY (Wang, Zhao-Yi)[1 ]; Zhao, YJ (Zhao, Yu-Jun)[1,2 ]
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文献类型:Article
摘要
We have systematically studied the role of four typical metal impurities (Ti, Nb, Al, and In) in the diffusion of hydrogen atoms into magnesium bulk by first-principles calculations. We find that Ti, Nb, and Al energetically prefer to substitute Mg atoms in the inner layers rather than the outmost layer, which In favors, with the consideration of H adsorption. The existence of the subsurface Ti or Nb atoms enhances hydrogen atom diffusion with respect to the pure Mg system, beneficial to the formation of H-Mg-H trilayer structure and its subsequent transition to Mg hydride. The doped Al or In atoms, however, provide no obvious help to the formation of MgH2. (C) 2017 Elsevier B.V. All rights reserved.
关键词
作者关键词:First-principles study; Hydrogen diffusion; Magnesium; Metal impurity
作者信息
通讯作者地址:Zhao, YJ (通讯作者)
 | South China Univ Technol, Dept Phys, 381 Wushan Rd, Guangzhou 510640, Guangdong, Peoples R China. |
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电子邮件地址:zhaoyj@scut.edu.cn
出版商
类别分类
研究方向:Physics
Web of Science 类别:Physics, Multidisciplinary