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Unified picture of the molecular adsorption process:: O2/Pt(111)

被引：63
作者：
Gross, A
Eichler, A
Hafner, J
Mehl, MJ
Papaconstantopoulos, DA
机构：
[1] Tech Univ Munich, Phys Dept T30, D-85747 Garching, Germany
[2] Univ Vienna, Inst Mat Phys, A-1090 Vienna, Austria
[3] USN, Res Lab, Washington, DC 20375 USA
来源：
SURFACE SCIENCE | 2003年 / 539卷 / 1-3期
关键词：
computer simulations; density functional calculations; molecular dynamics; sticking; energy dissipation; oxygen; platinum; low index single crystal surfaces;
D O I：
10.1016/S0039-6028(03)00791-X
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：
Tight-binding molecular dynamics simulations of the adsorption Of O-2/Pt(I 11) have been performed based on an ab initio potential energy surface. We demonstrate that, contrary to common belief, in this system the whole adsorption probability as a function of the kinetic energy can be understood in terms of trapping into chemisorbed molecular precursor states. This provides a novel unified picture of the trapping process which is relevant for the general understanding of adsorption. Furthermore, by simple steric arguments we are able to explain why O-2 does not dissociate on cold Pt(111) surfaces even at kinetic energies that are much greater than the dissociation barrier. (C) 2003 Elsevier B.V. All rights reserved.
引用
收藏
页码：L542 / L548
页数：7
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