Mg(BH4)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=0K ground state of Mg(BH4)2 with I4̄m2 symmetry, which is 5kJ/mol lower in energy than the recently proposed P61 structure. The calculated thermodynamics of H2 release are within the range required for reversible storage.
ASJC Scopus subject areas
- Physics and Astronomy(all)