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Density-functional theory study of high hydrogen content complex hydrides Mg(BH4)2 at low temperature

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  • Goumri-Said, Souraya
  • Ahmed, Rashid
  • Kanoun, Mohammed Benali

Abstract

We present a systematic study of the low temperature and hexagonal structure of magnesium borohydride, a crystalline material designed for hydrogen storage purpose. We investigated, using ab-initio calculations, the structural, electronic and optical properties. Our calculated results for structural parameters nicely agree to the experimental measurements. The predicted elastic constants and related mechanical properties demonstrate its profound mechanical stability as well. The analysis of electronic structure reveals an insulator nature with a direct band gap about 6.55 eV in the Γ-Γ direction. This distinguish feature of Mg(BH4)2, like many other hydrides, depicts it as suitable substitute for large band gap material. The bonding behavior was also investigated in detail from the charge densities and effective charge populations. The hydrogen (H2) storage capacity is found to be 14.94 wt.% within a reasonable reaction enthalpy of −44.35 kJ mol−1. This might be easily affordable to consider Mg(BH4)2 as potential material for practical H2 storage devices.

Suggested Citation

  • Goumri-Said, Souraya & Ahmed, Rashid & Kanoun, Mohammed Benali, 2016. "Density-functional theory study of high hydrogen content complex hydrides Mg(BH4)2 at low temperature," Renewable Energy, Elsevier, vol. 90(C), pages 114-119.
    • Handle: RePEc:eee:renene:v:90:y:2016:i:c:p:114-119
    DOI: 10.1016/j.renene.2015.12.044
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    Cited by:

    1. Zhang, Yanghuan & Li, Xufeng & Cai, Ying & Qi, Yan & Guo, Shihai & Zhao, Dongliang, 2019. "Improved hydrogen storage performances of Mg-Y-Ni-Cu alloys by melt spinning," Renewable Energy, Elsevier, vol. 138(C), pages 263-271.
    2. Xie, Lishuai & Li, Jinshan & Zhang, Tiebang & Kou, Hongchao, 2017. "De/hydrogenation kinetics against air exposure and microstructure evolution during hydrogen absorption/desorption of Mg-Ni-Ce alloys," Renewable Energy, Elsevier, vol. 113(C), pages 1399-1407.
    3. Huang, Xiaoyuan & Cheng, Dang-guo & Chen, Fengqiu & Zhan, Xiaoli, 2016. "Reaction pathways of hemicellulose and mechanism of biomass pyrolysis in hydrogen plasma: A density functional theory study," Renewable Energy, Elsevier, vol. 96(PA), pages 490-497.

    More about this item

    Keywords

    Magnesium borohydride; s-type materials; DFT; Electronic band structure; Optical properties; H2 storage capacity;
    All these keywords.

    JEL classification:

    • H2 - Public Economics - - Taxation, Subsidies, and Revenue

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