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Study on H atoms diffusion and adsorption properties of MgH2-V systems

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Abstract

Based on experimental results that VH0.81/MgH2 interface was found during the process of mechanically milling MgH2+5at.%V nanocomposite, H atoms diffusion and adsorption properties of MgH2-V systems have been investigated by using a first-principles plane-wave pseudopotential method based on the density functional theory. The results are as follows. When VH/MgH2 interface is formed due to V alloying MgH2 phase, the vacancy formed by H atoms near VH phase region is more stable than that without V alloying, while vacancy near MgH2 phase region is less stable than that without V alloying. During the process of H atoms diffusion after V alloying, the max migration barrier energy of H atoms in MgH2-V systems is reduced compared with that of MgH2 phase, which means that H atoms diffuse easily. When H diffuses into VH from MgH2 across VH/MgH2 interface, among three substitutions such as the replacement of H for V vacancy, or interstitial site or V atoms, the replacement of H for V vacancy has the strongest diffusion ability, next interstitial site, and finally V atoms site. As far as H adsorbed on different surfaces of VH phase is concerned, physical adsorption is carried out more easily than chemical adsorption, and the behavior of H atoms adsorbed on the surface near VH phase region can be found more easily than that near MgH2 phase region.

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Authors and Affiliations

  1. State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body, Hunan University, Changsha, 410082, China

    DianWu Zhou

  2. College of Mechanical and Automatic Engineering, Hunan University, Changsha, 410082, China

    DianWu Zhou

  3. College of Materials Science and Engineering, Hunan University, Changsha, 410082, China

    JinShui Liu & Ping Peng

Authors
  1. DianWu Zhou
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  2. JinShui Liu
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  3. Ping Peng
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Correspondence to DianWu Zhou.

Additional information

Supported by the Ministry of Science and Technology of China (Grant No. 2006CB605104) and the National Natural Science Foundation of China (Grant No. 50771044)

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Zhou, D., Liu, J. & Peng, P. Study on H atoms diffusion and adsorption properties of MgH2-V systems. Sci. China Ser. E-Technol. Sci. 51, 979–988 (2008). https://doi.org/10.1007/s11431-008-0069-x

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  • DOI: https://doi.org/10.1007/s11431-008-0069-x

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