First-principles prediction of a ground state crystal structure of magnesium borohydride

V Ozolins; E H Majzoub; C Wolverton

doi:10.1103/PhysRevLett.100.135501

First-principles prediction of a ground state crystal structure of magnesium borohydride

Phys Rev Lett. 2008 Apr 4;100(13):135501. doi: 10.1103/PhysRevLett.100.135501. Epub 2008 Mar 31.

Authors

V Ozolins¹, E H Majzoub, C Wolverton

Affiliation

¹ Department of Materials Science and Engineering, University of California, Los Angeles, California 90095-1595, USA.

PMID: 18517964
DOI: 10.1103/PhysRevLett.100.135501

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.

Publication types

Research Support, U.S. Gov't, Non-P.H.S.