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

Souraya Goumri-Said, Rashid Ahmed and Mohammed Benali Kanoun

Renewable Energy, 2016, vol. 90, issue C, 114-119

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.

Keywords: Magnesium borohydride; s-type materials; DFT; Electronic band structure; Optical properties; H2 storage capacity (search for similar items in EconPapers)
Date: 2016
References: View complete reference list from CitEc
Citations: View citations in EconPapers (3)

Downloads: (external link)
http://www.sciencedirect.com/science/article/pii/S0960148115305486
Full text for ScienceDirect subscribers only

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:eee:renene:v:90:y:2016:i:c:p:114-119

DOI: 10.1016/j.renene.2015.12.044

Access Statistics for this article

Renewable Energy is currently edited by Soteris A. Kalogirou and Paul Christodoulides

More articles in Renewable Energy from Elsevier
Bibliographic data for series maintained by Catherine Liu ().