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daiqiguang

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[资源] 【文献推荐】稀土、过渡金属氧化物氧空穴_链接更新（2007-10-4）

好久没有在催化版发帖了，好久没有收到金币奖励了，今天课题需要查了些文献，发现这篇文献可能还值得一读，故推荐给大家，随便赚几个金币花花！
本人还没仔细看，所以暂时不能和大家分享看法！

Surface Science Reports 62 (2007) 219–270

Oxygen vacancies in transition metal and rare earth oxides: Current state of understanding and remaining challenges

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.

引用回帖:

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 ]

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1楼 2007-06-10 15:36:52

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getiao

金虫 (正式写手)

大家交流一下看后的感想啊！
我大概看了一下稀土氧化物部分的，感觉理论性太强了，里面涉及到的很多理论甚至连概念都不知道，这当然跟我以前不是学化学的背景有关。总之，开始感觉很好，但是看了一下没怎么看懂，所以收获不是很大，不知道大家的感觉如何？
另外谁能介绍一下如果要看懂这篇文章或者相关的类似文章需要哪些方面的知识？比如说里面有一个DFT密度函数理论，以及DFT+U理论等等，这些都是在哪门子课程里有啊？而且对于做催化的虫子，看这样的理论性较强的文章能得到什么样的收获，大家不妨交流一下。