Eley-Rideal formation of H2 involving one of two para-chemisorbed H atoms on a graphite surface

被引：33

作者：

Bachellerie, D. ^{[1
]}

Sizun, M. ^{[1
]}

Teillet-Billy, D. ^{[1
]}

Rougeau, N. ^{[1
]}

Sidis, V. ^{[1
]}

机构：

[1] Univ Paris Sud, CNRS, Collis Atom & Mol Lab, UMR8625, F-91405 Orsay, France

来源：

CHEMICAL PHYSICS LETTERS | 2007年 / 448卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2007.09.071

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：

Following the work of Rougeau et al. [N. Rougeau, D. Teillet-Billy, V. Sidis, Chem. Phys. Lett. 431 (2006) 135] we study the title reaction when a gas phase H atom impinges on one of two para-chemisorbed H atoms on a graphite surface. DFT calculations of the PES and QCT dynamics calculations are carried out for the on top approach. We find that the studied reaction is barrier-less. The vibrational energy of the nascent H-2 molecule is centered on the v = 5 level which is significantly lower than what is found for the singly chemisorbed H atom case; also, the energy left in the C atom vibration at the surface is somewhat larger. (C) 2007 Elsevier B.V. All rights reserved.

引用

页码：223 / 227

页数：5

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