Density functional theory investigation of the diffusion and recombination of H on a graphite surface

被引:120
作者
Ferro, Y
Marinelli, F
Allouche, A
机构
[1] CNRS, F-13397 Marseille 20, France
[2] Univ Aix Marseille 1, UMR 6633, F-13397 Marseille 20, France
关键词
D O I
10.1016/S0009-2614(02)01908-5
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 H + H recombination in molecular hydrogen on. graphite occurring according to the Langmuir-Hinshelwood (LH) mechanism is studied in the framework of density functional theory. Graphite was modeled by a single layer cluster and the activation energies were computed for H diffusion and for LH recombination. The influence of the neglected under- and above-lying layers is discussed below for the in-bulk recombination. The occurrence of this mechanism under thermal desorption spectroscopy (TDS) experimental condition is discussed and compared with the well-known Eley-Rideal recombination mechanism. We conclude that the LH pathway must certainly play an important part in TDS experiments. (C) 2002 Elsevier Science B.V. All rights reserved.
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页码:609 / 615
页数:7
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