Wave-packet study of H2 formation on a graphite surface through the Langmuir-Hinshelwood mechanism.
J Chem Phys
; 122(19): 194702, 2005 May 15.
Article
em En
| MEDLINE
| ID: mdl-16161601
ABSTRACT
We have studied the formation of the H2 molecule on a graphite surface, when both H atoms are initially physisorbed. The graphite surface is assumed to be planar. The interaction potential is modeled to reproduce the experimental properties of H physisorption on graphite. Extending our previous work [S. Morisset, F. Aguillon, M. Sizun, and V. Sidis, J. Chem. Phys. 121, 6493 (2004)], full-dimensionality quantum calculations are presented for collision energies ranging from 4 to 50 meV. It is shown that the reaction occurs with a large cross section and produces the H2 molecule with a considerable amount of vibrational energy. The mechanism is either direct or involves the formation of an intermediate complex.
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Base de dados:
MEDLINE
Idioma:
En
Ano de publicação:
2005
Tipo de documento:
Article