H2 dissociative adsorption at the armchair edges of graphite

被引:32
作者
Diño, WA
Miura, Y
Nakanishi, H
Kasai, H
Sugimoto, T
Kondo, T
机构
[1] Osaka Univ, Dept Appl Phys, Suita, Osaka 5650871, Japan
[2] Japan Sci & Technol Agcy, Kawaguchi, Saitama 3320012, Japan
[3] De La Salle Univ, Dept Phys, Manila 1004, Philippines
[4] Toyota Motor Co Ltd, Aichi 4718572, Japan
基金
日本学术振兴会;
关键词
hydrogen; deuterium; atomic hydrogen; molecular hydrogen; carbon nanomaterials; nanographite; armchair edge; zigzag edge; surfaces and interfaces; nanofabrications; electron states (localized); tunnelling; atom; molecule and ion impact; neutron scattering; thermal desorption spectroscopy; density functional theory;
D O I
10.1016/j.ssc.2004.08.043
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
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. Di (n) over tildeH. 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 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 [W.A. Di (n) over tildeo, 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 H-2 in between plain graphite sheets. (C) 2004 Elsevier Ltd. All rights reserved.
引用
收藏
页码:713 / 718
页数:6
相关论文
共 31 条
  • [1] Hydrogen storage in graphite nanofibers
    Chambers, A
    Park, C
    Baker, RTK
    Rodriguez, NM
    [J]. JOURNAL OF PHYSICAL CHEMISTRY B, 1998, 102 (22): : 4253 - 4256
  • [2] CHEMISORPTION OF HYDROGEN ON DIFFERENT PLANES OF GRAPHITE - A SEMI-EMPIRICAL MOLECULAR-ORBITAL CALCULATION
    CHEN, JP
    YANG, RT
    [J]. SURFACE SCIENCE, 1989, 216 (03) : 481 - 488
  • [3] Hydrogen storage in carbon nanotubes
    Cheng, HM
    Yang, QH
    Liu, C
    [J]. CARBON, 2001, 39 (10) : 1447 - 1454
  • [4] Storage of hydrogen in single-walled carbon nanotubes
    Dillon, AC
    Jones, KM
    Bekkedahl, TA
    Kiang, CH
    Bethune, DS
    Heben, MJ
    [J]. NATURE, 1997, 386 (6623) : 377 - 379
  • [5] Dino W. A., 2004, e-Journal of Surface Science and Nanotechnology, V2, DOI 10.1380/ejssnt.2004.77
  • [6] Stable hydrogen configurations between graphite layers
    Diño, WA
    Miura, Y
    Nakanishi, H
    Kasai, H
    Sugimoto, T
    [J]. JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 2003, 72 (08) : 1867 - 1870
  • [7] DINO WA, UNPUB
  • [8] Hydrogen interaction with carbon nanotubes:: a review of ab initio studies
    Froudakis, GE
    [J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 2002, 14 (17) : R453 - R465
  • [9] Location of deuterium atoms absorbed in nanocrystalline graphite prepared by mechanical alloying
    Fukunaga, T
    Itoh, K
    Orimo, S
    Aoki, M
    Fujii, H
    [J]. JOURNAL OF ALLOYS AND COMPOUNDS, 2001, 327 (1-2) : 224 - 229
  • [10] DFT investigation of the adsorption of atomic hydrogen on a cluster-model graphite surface
    Jeloaica, L
    Sidis, V
    [J]. CHEMICAL PHYSICS LETTERS, 1999, 300 (1-2) : 157 - 162