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Valence electron structure and hydrogen storage properties analysis of Mg2Ni

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Abstract

The valence electron structure and theoretical cohesive energy of Mg2Ni were calculated by means of bond length difference method (BLD) in the Empirical Electron Theory of Solids and Molecules (EET). Ionicity of chemical bonds in Mg2Ni was given by EET together with PVL valence bond theory. Results show that, the theoretical cohesive energy of Mg2Ni is 746.5 kJ/mol, in good agreement with the experimental value. In Mg2Ni, the interactions between atoms along c-axis are stronger than those along a-axis and b-axis, taking on obvious anisotropy, so that the pulverization easily occurs after repeated absorption and desorption of hydrogen. In the alloy, the interaction between Ni-Mg atoms dominates and tetrahedral clusters made of Ni-Mg atoms provide hydrogen proper interstices. Chemical bonds of Mg2Ni are so complicated that there are not only covalent components but also metallic one as well as ionic ones. The ionicity of Mg2Ni is very small with the value of only 0.04.

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Authors and Affiliations

  1. College of Electromechanical Engineering, China University of Petroleum, Dongying, 257061, China

    Lei Zhang & Shichun Li

  2. School of Electromechanical Automobile Engineering, Yantai University, Yantai, 264005, China

    Lei Zhang

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  1. Lei Zhang
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  2. Shichun Li
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Correspondence to Lei Zhang.

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Zhang, L., Li, S. Valence electron structure and hydrogen storage properties analysis of Mg2Ni. Rare Metals 30 (Suppl 1), 71–76 (2011). https://doi.org/10.1007/s12598-011-0241-5

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  • DOI: https://doi.org/10.1007/s12598-011-0241-5

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