共 33 条
Dissociative adsorption of small molecules at vacancies on the graphite (0001) surface
被引:109
作者:

Allouche, A.
论文数: 0 引用数: 0
h-index: 0
机构: Univ Aix Marseille 1, F-13397 Marseille 20, France

Ferro, Y.
论文数: 0 引用数: 0
h-index: 0
机构: Univ Aix Marseille 1, F-13397 Marseille 20, France
机构:
[1] Univ Aix Marseille 1, F-13397 Marseille 20, France
[2] CNRS, UMR 6633, F-13397 Marseille 20, France
来源:
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.
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页码:3320 / 3327
页数:8
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