Ab initio study of beryllium-decorated fullerenes for hydrogen storage

Details Ab initio study of beryllium-decorated fullerenes for hydrogen storage Ab initio study of beryllium-decorated fullerenes for hydrogen storage

2010-03-23

arxiv.org/abs/1003.4473v1

Physics

Condensed Matter

Materials Science

11 pages, 3 figures, Accepted for publication in Journal of Applied Physics

Scientific paper

We have found that a beryllium (Be) atom on nanostructured materials with H2 molecules generates a Kubas-like dihydrogen complex [H. Lee et al. arXiv:1002.2247v1 (2010)]. Here, we investigate the feasibility of Be-decorated fullerenes for hydrogen storage using ab initio calculations. We find that the aggregation of Be atoms on pristine fullerenes is energetically preferred, resulting in the dissociation of the dihydrogen. In contrast, for boron (B)-doped fullerenes, Be atoms prefer to be individually attached to B sites of the fullerenes, and a maximum of one H2 molecule binds to each Be atom in a form of dihydrogen with a binding energy of ~0.3 eV. Our results show that individual dispersed Be-decorated B-doped fullerenes can serve as a room-temperature hydrogen storage medium.

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