Deactivation of Cu2O(100) by CO Poisoning

被引：5
|
作者：
Hong, Sampyo [1 ]
Le, Duy [1 ]
Rahman, Talat [1 ]
机构：
[1] Univ Cent Florida, Dept Phys, Orlando, FL 32816 USA
来源：
TOPICS IN CATALYSIS | 2013年 / 56卷 / 12期
关键词：
Kinetic Monte Carlo simulations; Cu2O; CO oxidation; Reaction kinetics; CO poisoning; DENSITY-FUNCTIONAL THEORY; CARBON-MONOXIDE OXIDATION; AUGMENTED-WAVE METHOD; METAL-SURFACES; COPPER; REACTIVITY; CU2O; RUO2(110); REDUCTION; OXIDE;
D O I：
10.1007/s11244-013-0073-7
中图分类号：
O69 [应用化学];
学科分类号：
081704 ;
摘要：
We have performed kinetic Monte Carlo (KMC) simulations of 13 reaction processes for CO oxidation on the O-terminated Cu2O(100) surface to calculate the conversion rate of CO to CO2. We find that CO adsorption at O vacancy sites prevents dissociative adsorption of O-2 onto the Cu2O(100) surface and accordingly CO oxidation of the Cu2O(100) surface is poisoned by CO. As a result, we could obtain a 100 % conversion rate only for a brief period of time.
引用
收藏
页码：1082 / 1087
页数：6
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