A model surface reaction on stepped surfaces

被引:9
|
作者
Sholl, DS
Skodje, RT
机构
[1] UNIV COLORADO,PROGRAM APPL MATH,BOULDER,CO 80309
[2] UNIV COLORADO,DEPT CHEM & BIOCHEM,JILA,BOULDER,CO 80309
基金
美国国家科学基金会;
关键词
catalysis; diffusion and migration; models of surface chemical reactions; steeped single crystal surfaces; surface chemical reaction; surface diffusion;
D O I
10.1016/0039-6028(96)80015-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
Lattice gas models are ideal for studying the properties of adsorbates on inhomogeneous surfaces. The primary technique for examining these models, Monte Carlo simulations, is often very computationally expensive. We introduce an approximate theory that is well suited to rapidly determining qualitative behaviours of lattice gases on inhomogeneous surfaces. This method is used to examine the effect of steps and kinks on the well-studied A + B-2 model reaction. This reaction exhibits a discontinuous and continuous kinetic phase transition on a perfect surface. We show how these transitions behave as a function of terrace width, step orientation, and surface diffusion rate.
引用
收藏
页码:173 / 184
页数:12
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