H_2 Dissociative Adsorption at the Armchair Edges of Graphite

Details H_2 Dissociative Adsorption at the Armchair Edges of Graphite H_2 Dissociative Adsorption at the Armchair Edges of Graphite

2004-08-05

arxiv.org/abs/cond-mat/0408108v1

Physics

Condensed Matter

Materials Science

4 pages, 5 figures, preprint

Scientific paper

We investigate and discuss how hydrogen behaves at the edges of a graphite sheet, in particular the armchair edge. Our density functional theory-based calculations results show that, in contrast to the zigzag edge [cf., e-J. Surf. Sci. Nanotech. 2 (2004) 77], regardless of orientation, there is an activation barrier hindering H_2 dissociation at the armchair edges. And once they do get dissociatively adsorbed at the armchair edges, we find that it would be extremely hard to desorb the H from their adsorption sites at the armchair edges. Furthermore, we also found that, consistent with our earlier conclusions [cf., J. Phys. Soc. Jpn. 72 (2003) 1867], it is unlikely that we would find a whole H_2 in between plain graphite sheets.

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