The nature of oxygen states on the surfaces of CeO2 and La-doped CeO2

被引：32

作者：

Keating, Patrick R. L. ^{[1
,2
]}

Scanlon, David O. ^{[3
,4
]}

Watson, Graeme W. ^{[1
,2
]}

机构：

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

[2] Univ Dublin Trinity Coll, CRANN, Dublin 2, Ireland

[3] UCL, Kathleen Lonsdale Mat Chem, London WC1H 0AJ, England

[4] Diamond Light Source Ltd, Didcot OX11 0DE, Oxon, England

来源：

CHEMICAL PHYSICS LETTERS | 2014年 / 608卷

基金：

英国工程与自然科学研究理事会; 爱尔兰科学基金会;

关键词：

GGA PLUS U; PROBING DEFECT SITES; VACANCY FORMATION; CERIA; CO; CATALYSTS; TRANSITION; ADSORPTION; SIMULATION; REACTIVITY;

D O I：

10.1016/j.cplett.2014.05.094

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：

The oxygen states on CeO2 surfaces were investigated with DFT + U calculations. The results reveal the variable nature of the oxygen states, including the never before modeled intrinsic peroxide surface defect. Under O-rich conditions, the peroxide defects on the (100) and (110) surfaces is more stable than oxygen vacancies. On surfaces doped with La (III) it is found that under O-rich conditions the (100) and (110) surface will preferentially form peroxide ions in response to the presence of the dopants while the (111) surface prefers oxygen vacancies. Calculated shifts in core levels match experimental binding energies, further suggesting the presence of peroxide species. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：239 / 243

页数：5

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