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

Goumri-Said, Souraya and Ahmed, Rashid and Kanoun, Mohammed Benali (2016) Density-functional theory study of high hydrogen content complex hydrides Mg(BH4)2 at low temperature. Renewable Energy, 90 . pp. 114-119. ISSN 0960-1481

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Official URL: http://dx.doi.org/10.1016/j.renene.2015.12.044

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.

Item Type:Article
Subjects:Q Science > QC Physics
Divisions:Science
ID Code:69142
Deposited By: Siti Nor Hashidah Zakaria
Deposited On:01 Nov 2017 13:16
Last Modified:20 Nov 2017 16:52

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