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Article Dans Une Revue Applied Physics Letters Année : 2008

Cubic metallic phase of aluminum hydride showing improved hydrogen desorption

Résumé

We report on our results calculated from density functional theory and GW of the dehydrogenation properties in a cubic phase of AlH3. The metallic nature of the electronic structure entails a more favorable hydrogen removal energy which is lowered by 75% compared to the insulating hexagonal phase. This remarkable reduction in the Al-H bond strength bears important consequences for feasible applications of AlH3 as an on-board hydrogen storage material for mobile applications. We suggest that the cubic phase could be prepared and stabilized experimentally at ambient pressure by off-board quenching.
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Dates et versions

hal-00724594 , version 1 (21-08-2012)

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R. H. Scheicher, D. Y. Kim, S. Lebègue, Brice Arnaud, M. Alouani, et al.. Cubic metallic phase of aluminum hydride showing improved hydrogen desorption. Applied Physics Letters, 2008, 92 (20), pp.1903. ⟨10.1063/1.2931083⟩. ⟨hal-00724594⟩
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