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Surface Science Reports 62 (2007) 219–270
[center]Oxygen vacancies in transition metal and rare earth oxides: Current state of understanding and remaining challenges[/center]
M. Ver´onica Ganduglia-Pirovano, Alexander Hofmann, Joachim Sauer Humboldt-Universit¨at zu Berlin, Institut f¨ur Chemie, Unter den Linden 6, D-10099 Berlin, Germany Accepted 26 March 2007
Abstract
Defects at transition metal (TM) and rare earth (RE) oxide surfaces, neutral oxygen vacancies in particular, play a major role in a variety of technological applications. This is the motivation of numerous studies of partially reduced oxide surfaces. We review, discuss, and compare theoretical data for structural and electronic properties and energetic quantities related to the formation of oxygen defects at TM and RE oxide surfaces using TiO2, ZrO2, V2O5, and CeO2 as examples. Bulk defects, as far as relevant for comparison with the properties of reduced surfaces, are briefly reviewed. Special attention is given to the fate of the electrons left in the system upon vacancy formation and the ability of state-of-theart quantum-mechanical methods to provide reliable energies and an accurate description of the electronic structure of the partially reduced oxide systems.
c 2007 Elsevier B.V. All rights reserved.
QUOTE:
Contents
1.Introduction.................................................................................220
2. Models and methods ................................. 221
3. Titanium oxide.................................................................... 222
3.1. TiO2 applications and basic information ................ 222
3.2. Experimental findings on oxygen vacancies ............. 222
3.3. Reduced TiO2 rutile (110) surface.................... 224
3.3.1. Structure relaxation and electronic structure........... 224
3.3.2. The rutile TiO2(110) surface defect formation energy ................................................................. 229
3.4. Reduced TiO2 anatase surfaces............................................... 233
3.5. Reduced rutile and anatase TiO2 bulk ................ 235
3.6. Summary TiO2 ........................................ 237
4. Zirconium oxide .................................................. 237
4.1. ZrO2 applications and basic information.......... 237
4.2. Experimental findings on oxygen vacancies ......... 238
4.3. Reduced ZrO2 bulk phases....................................... 238
4.3.1. Structure relaxation and electronic structure........................... 239
4.3.2. The ZrO2 bulk defect formation energy................................................ 242
4.4. Reduced t-ZrO2 surfaces ........................... 243
4.5. Summary ZrO2 ....................................... 243
5. Vanadium oxide ............................................
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Last edited by daiqiguang on 2007-10-4 at 21:39 ]
