CeO2 catalysed conversion of CO, NO2 and NO from first principles energetics

被引：106

作者：

Nolan, M

Parker, SC

Watson, GW ^{[1
]}

机构：

[1] Univ Dublin Trinity Coll, Sch Chem, Dublin 2, Ireland

[2] Univ Bath, Dept Chem, Bath BA2 7AY, Avon, England

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2006年 / 8卷 / 02期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1039/b514782d

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：

First principles calculations using density functional theory with corrections for on-site Coulomb interactions (DFT + U) are presented in which we compute the energy for the conversion of CO to CO2, NO2 to NO and NO to N-2 over ceria surfaces. The surface sensitivity is discussed on the basis of the vacancy formation energies.

引用

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页码：216 / 218

页数：3

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