Cubic metallic phase of aluminum hydride showing improved hydrogen desorption
2008 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 92, no 20Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2008. Vol. 92, no 20
augmented-wave method, crystal-structure, greens-function, electron-gas, semiconductors, approximation
IdentifiersURN: urn:nbn:se:kth:diva-17565DOI: 10.1063/1.2931083ISI: 000256196600017ScopusID: 2-s2.0-44349154115OAI: oai:DiVA.org:kth-17565DiVA: diva2:335609
QC 201005252010-08-052010-08-05Bibliographically approved