Abstract
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.
Original language | English (US) |
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Article number | 135501 |
Journal | Physical review letters |
Volume | 100 |
Issue number | 13 |
DOIs | |
State | Published - Mar 31 2008 |
ASJC Scopus subject areas
- General Physics and Astronomy