Dynamic Monte Carlo simulations of O2 adsorption and reaction on Pt(111)

被引：26
作者：
Mainardi, DS
Calvo, SR
Jansen, APJ
Lukkien, JJ
Balbuena, PB [1 ]
机构：
[1] Univ S Carolina, Swearingen Engn Ctr, Dept Chem Engn, Columbia, SC 29208 USA
[2] Eindhoven Univ Technol, ST SKA, Schuit Inst Catalysis, NL-5600 MB Eindhoven, Netherlands
[3] Eindhoven Univ Technol, Dept Math & Comp Sci, NL-5600 MB Eindhoven, Netherlands
来源：
CHEMICAL PHYSICS LETTERS | 2003年 / 382卷 / 5-6期
基金：
美国国家科学基金会;
关键词：
D O I：
10.1016/j.cplett.2003.10.124
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：
Temperature-programmed dynamic Monte Carlo simulations describe the time evolution of adsorption and desorption of molecular oxygen, its dissociation, and atomic oxygen diffusion. A hexagonal lattice containing six adsorption sites per unit cell represents the Pt(1 1 1) surface. The temperature is increased linearly with time, starting with an empty initial surface. Temperature effects on the rate of molecular oxygen adsorption are incorporated through the temperature dependence of the O-2 sticking coefficient and that of the flux of molecules impinging the surface at a given pressure. The results illustrate the mechanisms by which molecular oxygen cannot be adsorbed at temperatures above 155 K. (C) 2003 Elsevier B.V. All rights reserved.
引用
收藏
页码：553 / 560
页数：8
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