Phys. Rev. Lett. 100, 135501 (2008) [4 pages]First-Principles Prediction of a Ground State Crystal Structure of Magnesium BorohydrideReceived 26 October 2007; published 31 March 2008 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=0 K ground state of Mg(BH4)2 with I4̅ m2 symmetry, which is 5 kJ/mol lower in energy than the recently proposed P61 structure. The calculated thermodynamics of H2 release are within the range required for reversible storage. © 2008 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.100.135501
DOI:
10.1103/PhysRevLett.100.135501
PACS:
61.50.Ah, 61.66.Fn, 63.20.−e, 65.40.−b
|
|
About | Terms and Conditions | Subscriptions | Search | Help
Use of the American Physical Society websites and journals implies that the user has read and agrees to our Terms and Conditions and any applicable Subscription Agreement. Physical Review®, Physical Review Letters®, Reviews of Modern Physics®, and Physical Review Special Topics® are trademarks of the American Physical Society.