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Ab initiostudy ofMg(AlH4)2

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van Setten, Michiel [UCL] de Wijs, G. A. Popa, V. A. Brocks, G.

Magnesium alanate Mg AlH4 2 has recently raised interest as a potential material for hydrogen storage. We apply ab initio calculations to characterize structural, electronic and energetic properties of Mg AlH4 2. Den- sity functional theory calculations within the generalized gradient approximation GGA are used to optimize the geometry and obtain the electronic structure. The latter is also studied by quasi-particle calculations at the GW level. Mg AlH4 2 is a large band gap insulator with a fundamental band gap of 6.5 eV. The hydrogen atoms are bonded in AlH4 complexes, whose states dominate both the valence and the conduction bands. On the basis of total energies, the reaction enthalpy for decomposing Mg AlH4 2 into bulk magnesium, bulk aluminum and hydrogen gas is 0.17 eV/H2 at T=0 . Including corrections due to the zero point vibrations of the hydrogen atoms this number decreases to 0.10 eV/H2. The enthalpy of the dehydrogenation reaction Mg AlH4 2→MgH2+2Al+3H2 g is close to zero, which impairs the potential usefulness of magnesium alanate as a hydrogen storage material.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès restreint
Publication date 2005
Language Anglais
Journal information "Physical review. B, Condensed matter and materials physics" - Vol. 72, no.7, p. 073107 (2005)
Peer reviewed yes
Publisher American institute of physics
issn 1098-0121
e-issn 1550-235X
Publication status Publié
Affiliation UCL - SST/IMCN/NAPS - Nanoscopic Physics
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Bibliographic reference van Setten, Michiel ; de Wijs, G. A. ; Popa, V. A. ; Brocks, G.. Ab initiostudy ofMg(AlH4)2. In: Physical review. B, Condensed matter and materials physics, Vol. 72, no.7, p. 073107 (2005)
Permanent URL http://hdl.handle.net/2078.1/181036