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

被引：145

作者：

Ozolins, V. ^{[1
]}

Majzoub, E. H. ^{[2
]}

Wolverton, C. ^{[3
]}

机构：

[1] Univ Calif Los Angeles, Dept Mat Sci & Engn, Los Angeles, CA 90095 USA

[2] Univ Missouri, Dept Phys & Astron, St Louis, MO 63121 USA

[3] Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA

来源：

PHYSICAL REVIEW LETTERS | 2008年 / 100卷 / 13期

关键词：

D O I：

10.1103/PhysRevLett.100.135501

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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 H(2) 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 I (4) over bar 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.

引用

页数：4

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