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Erschienen in:
2013 | OriginalPaper | Buchkapitel
12. Hydrogen in Light-Metal Cage Assemblies: Towards a Nanofoam Storage
verfasst von : Fedor Y. Naumkin, David J. Wales
Erschienen in: Advances in Quantum Methods and Applications in Chemistry, Physics, and Biology
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Abstract
Isomeric alternatives to usual metal-hydrides as hydrogen-storage materials are considered. Presented are results of ab initio calculations for Be
n
(n≤18) clusters with up to two endohedral H2 molecules which undergo in-cage dissociation. The systems structures and stabilities are discussed, including energy barriers for hydrogen exit from the cage. The origin of the observed metastability, allowing for a lower-temperature release of H2, is explored. Preservation of the cage integrity and hydrogen confinement is investigated when such core-shell units are merged into larger assemblies structurally resembling fragments of hydrogen-filled metal nanofoams, possible isomeric forms of metal-hydride solid. Different “nanofoam” isomers are composed of pairs or single H atoms suspended electrostatically inside the metal cage units (“nanobubbles”). Interesting features include simultaneous exit of two H atoms, etc. Structural extrapolations suggest potential hydrogen storage capacity up to ∼10 weight-%.