Hydrogen in Light-Metal Cage Assemblies: Towards a Nanofoam Storage

摘要: Isomeric alternatives to usual metal-hydrides as hydrogen-storage materials are considered. Presented results of ab initio calculations for Be n (n≤18) clusters with up two endohedral H2 molecules which undergo in-cage dissociation. The systems structures and stabilities discussed, including energy barriers hydrogen exit from the cage. origin observed metastability, allowing a lower-temperature release H2, is explored. Preservation cage integrity confinement investigated when such core-shell units merged into larger assemblies structurally resembling fragments hydrogen-filled metal nanofoams, possible isomeric forms metal-hydride solid. Different “nanofoam” isomers composed pairs or single H atoms suspended electrostatically inside (“nanobubbles”). Interesting features include simultaneous atoms, etc. Structural extrapolations suggest potential storage capacity ∼10 weight-%.