Reactivity of the Cu2O(100) surface: Insights from first principles calculations

被引：74

作者：

Le, Duy ^{[1
]}

Stolbov, Sergey ^{[1
]}

Rahman, Talat S. ^{[1
]}

机构：

[1] Univ Cent Florida, Dept Phys, Orlando, FL 32816 USA

来源：

SURFACE SCIENCE | 2009年 / 603卷 / 10-12期

基金：

美国能源部;

关键词：

Ab initio calculations; Density functional theory; Surface structure; Catalysis; Adsorption; Desorption; CO oxidation; DENSITY-FUNCTIONAL THEORY; CARBON-MONOXIDE OXIDATION; TOTAL-ENERGY CALCULATIONS; COPPER II OXIDE; CO OXIDATION; ELECTRONIC-STRUCTURE; METALLIC COPPER; CU2O; NO; ADSORPTION;

D O I：

10.1016/j.susc.2008.12.039

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：

We present a summary of results of systematic first principles calculations of the electronic and geometric structures of the Cu2O(100) surface and the process of CO oxidation on this surface (energetics and pathways of adsorption, diffusion and reactions of CO and O-2 on the surface). The (p, T) phase diagram of the Cu2O(100) in equilibrium of with gas phase O-2. built using the ab initio thermodynamics approach suggests that the O-terminated surface is preferred over the Cu-terminated one within the entire ranges of pressures and temperatures in which the compound exists. Metastable Cu-terminated Cu2O(100) is found to undergo a surface reconstruction in agreement with experiment. We find CO to oxidize spontaneously on the O-terminated Cu2O(100) surface by consuming surface O atoms. Our calculations also show that the surface O-vacancies left in the course of the CO oxidation can be easily filled with dissociative adsorption of the gas phase O-2 molecules, which are usually present in reaction environment. (C) 2009 Elsevier B.V. All rights reserved

引用

页码：1637 / 1645

页数：9

共 51 条

[1] CO oxidation on Pt(111): An ab initio density functional theory study [J].