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H2 dissociative adsorption at the armchair edges of graphite

2004; Elsevier BV; Volume: 132; Issue: 10 Linguagem: Inglês

10.1016/j.ssc.2004.08.043

1879-2766

Wilson Agerico Diño, Yoshio Miura, Hiroshi Nakanishi, Hideaki Kasai, Tsuyoshi Sugimoto, Takuya Kondo,

Advanced Chemical Physics Studies

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 [W.A. Diño, H. Nakanishi, H. Kasai, T. Sugimoto, T. Kondoe, e-J. Surf. Sci. Nanotech. 2 (2004) 77. [25]], regardless of orientation, there is an activation barrier hindering H2 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 [W.A. Diño, Y. Miura, H. Nakanishi, H. Kasai, T. Sugimoto, J. Phys. Soc. Jpn. 72 (2003) 1867. [24]], it is unlikely that we would find a whole H2 in between plain graphite sheets.