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First-principles prediction of a ground state crystal structure of magnesium borohydride
V Ozolins1, E H Majzoub, C Wolverton
1Department of Materials Science and Engineering, University of California, Los Angeles, California 90095-1595, USA.
Abstract:
Mg(BH(4))(2) contains a large amount of hydrogen by weight and by volume, but its promise as a candidate for hydrogen storage is dependent on the currently unknown thermodynamics of H2 release. Using first-principles density-functional theory calculations and a newly developed prototype electrostatic ground state search strategy, we predict a new T=0 K ground state of Mg(BH(4))(2) with I4[over ]m2 symmetry, which is 5 kJ/mol lower in energy than the recently proposed P6(1) structure. The calculated thermodynamics of H(2) release are within the range required for reversible storage.
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