Dissociative adsorption of small molecules at vacancies on the graphite (0001) surface

被引:109
作者
Allouche, A.
Ferro, Y.
机构
[1] Univ Aix Marseille 1, F-13397 Marseille 20, France
[2] CNRS, UMR 6633, F-13397 Marseille 20, France
关键词
graphite; adsorption; defects; electronic structure; reactivity;
D O I
10.1016/j.carbon.2006.06.014
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The adsorption of molecular and atomic hydrogen as well as other molecules in the atmosphere on vacancies in the (0001) graphite surface are investigated using density functional theory. Atomic hydrogen adsorbs with energies ranging from 4.7 to 2.3 eV. The validity of the model is confirmed by the good agreement between calculated vibrational spectra and those of high-resolution electron energy loss spectroscopy. It is shown that molecular hydrogen dissociates with a barrier of 1.1 eV on this model system. Water and oxygen also dissociate with respective barriers of 1.6 and 0.2 eV. Carbon dioxide and nitrogen have no interaction with the defect whereas carbon monoxide is incorporated into the vacancy with an activation energy of 1.5 eV. A comparison is made with the reactivity of graphene edges, both zigzag and armchair. (c) 2006 Elsevier Ltd. All rights reserved.
引用
收藏
页码:3320 / 3327
页数:8
相关论文
共 33 条
  • [1] Hydrogenation and dehydrogenation of graphite (0001) surface: a density functional theory study
    Allouche, A
    Jelea, A
    Marinelli, F
    Ferro, Y
    [J]. PHYSICA SCRIPTA, 2006, T124 : 91 - 95
  • [2] Hydrogen adsorption on graphite (0001) surface: A combined spectroscopy-density-functional-theory study
    Allouche, A
    Ferro, Y
    Angot, T
    Thomas, C
    Layet, J-M
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (12)
  • [3] Scattering and dissociative adsorption of H2 on the armchair and zigzag edges of graphite
    Arboleda, NB
    Kasai, H
    Nakanishi, H
    Diño, WA
    Sugimoto, T
    [J]. JOURNAL OF APPLIED PHYSICS, 2004, 96 (11) : 6331 - 6336
  • [4] Density functional study of adsorption of molecular hydrogen on graphene layers
    Arellano, JS
    Molina, LM
    Rubio, A
    Alonso, JA
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (18) : 8114 - 8119
  • [5] Dino W. A., 2004, e-Journal of Surface Science and Nanotechnology, V2, DOI 10.1380/ejssnt.2004.77
  • [6] H2 dissociative adsorption at the armchair edges of graphite
    Diño, WA
    Miura, Y
    Nakanishi, H
    Kasai, H
    Sugimoto, T
    Kondo, T
    [J]. SOLID STATE COMMUNICATIONS, 2004, 132 (10) : 713 - 718
  • [7] Interaction of water with single-walled carbon nanotubes: Reaction and adsorption
    Ellison, MD
    Good, AP
    Kinnaman, CS
    Padgett, NE
    [J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (21) : 10640 - 10646
  • [8] Mechanisms for methane and ethane formation in the reaction of hydrogen with carbonaceous materials
    Espinal, JF
    Mondragón, F
    Truong, TN
    [J]. CARBON, 2005, 43 (09) : 1820 - 1827
  • [9] A DFT study of interaction of carbon monoxide with carbonaceous materials
    Espinal, JF
    Montoya, A
    Mondragón, F
    Truong, TN
    [J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108 (03) : 1003 - 1008
  • [10] Density functional theory and molecular dynamic studies of hydrogen interaction with plasma-facing graphite surfaces and the impact of boron doping
    Ferro, Y
    Jelea, A
    Marinelli, F
    Brosset, C
    Allouche, A
    [J]. JOURNAL OF NUCLEAR MATERIALS, 2005, 337 (1-3) : 897 - 901