Monte Carlo simulation of a surface oxide model of CO oxidation

被引：5

作者：

Sinha, I. ^{[1
]}

Mukherjee, A. K. ^{[1
]}

机构：

[1] Banaras Hindu Univ, Indian Inst Technol, Dept Appl Chem, Varanasi 221005, Uttar Pradesh, India

来源：

CHEMICAL PHYSICS LETTERS | 2012年 / 553卷

关键词：

KINETIC OSCILLATIONS; CATALYTIC-OXIDATION; BISTABILITY; PRESSURE;

D O I：

10.1016/j.cplett.2012.09.073

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：

A kinetic Monte Carlo surface reaction lattice gas model is investigated for CO oxidation under sub-atmospheric conditions. The present Letter incorporates recent experimental observations suggesting the formation of surface oxide phase with higher catalytic activity than chemisorbed oxygen. Rate oscillations occur due to collective oxidation of the adsorbed oxygen sites as soon as their coverage reaches a critical threshold. While the chemisorbed oxygen follows the Langmuir-Hinshelwood (LH) mechanism, with the reaction taking place between adsorbed neighboring CO and O, the surface oxide can also directly react with the gas phase CO molecule. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：30 / 35

页数：6

共 28 条

[11] SELF-SUSTAINED OSCILLATIONS IN A HETEROGENEOUS CATALYTIC REACTION - A MONTE-CARLO SIMULATION [J].