H2 dissociative adsorption at the armchair edges of graphite |
| |
Authors: | Wilson Agerico Diño Yoshio Miura Hiroshi Nakanishi Tsuyoshi Sugimoto |
| |
Institution: | a Department of Applied Physics, Osaka University, Suita, Osaka 565-0871, Japan b Japan Science and Technology Agency, Kawaguchi, Saitama 332-0012, Japan c Department of Physics, De La Salle University, Taft Ave., Manila 1004, Philippines d Toyota Motor Corporation, Toyota-cho, Aichi 471-8572, Japan |
| |
Abstract: | 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. |
| |
Keywords: | 68 43 Bc 373 20 Hb 68 43 Pq 73 20 Jc 71 15 Mb 73 20 Fz 68 45 Da 82 20 Kh 71 15 Mb 68 43 Mn 68 47 De 68 35 Md 68 43 Fg 31 25 Eb 1 15 Ar 31 15 Ew |
本文献已被 ScienceDirect 等数据库收录! |
|