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

页码：L542 / L548

页数：7

共 38 条

[1] Does the rotational state of a molecule influence trapping in a precursor? An investigation of N-2/W(100), Co/FeSi(100) and O-2/Ni(111) [J].