Ab initio simulations of H2 in Li-doped carbon nanotube systems

Details Ab initio simulations of H2 in Li-doped carbon nanotube systems Ab initio simulations of H2 in Li-doped carbon nanotube systems

2006-08-18

arxiv.org/abs/cond-mat/0608432v1

Physics

Condensed Matter

Materials Science

10 pages, 5 figures

Scientific paper

Because of their unique structure, it has been proposed that carbon nanotube ropes may well provide an ideal container for the storage of molecular hydrogen. Indeed, there has been some experimental evidence of enhanced hydrogen uptake in doped Li and other alkali metal systems [Chen et al, Science 285, 91 (1999)]. We have therefore addressed this issue of hydrogen storage in Li-doped graphite and carbon nanotube systems theoretically with ab initio simulations. Our results find no evidence for such enhanced storage, based on the induced structural changes. In addition, we have also investigated the diffusion barriers for hydrogen to enter into nanotube interiors, both in the presence and absence of topological defects. Even if nanotube interiors are made accessible, the hydrogen uptake remains modest, i.e., less than 3.5 wt%. Mechanically or chemically processing nanotubes is therefore not likely to lead to greatly increased hydrogen storage.

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