A DFT study on the interaction of Co with an anatase TiO2 (001)-(1×4) surface

Zhijun Zuo; Wei Huang; Peide Han; Zhihong Li; Jian Huang

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A DFT study on the interaction of Co with an anatase TiO2 (001)-(1×4) surface

机译：DFT研究Co与锐钛矿型TiO2（001）-（1×4）表面的相互作用

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机译：The substitution/adsorption structures of Co on an anatase TiO2 (001)-(1×4) surface are investigated using the DFT/local density approximation (LDA) method.Theoretical calculation shows that the Co ion prefers to be adsorbed on the surface of anatase TiO2.The density of states (DOS) analysis finds that the Co 3d is located mainly in the energy gap region.The Co 3d partial density of states (PDOS) indicates that there is a substantial degree of hybridization between O 2s and Co 3d in valence band (VB) regions in the substitution models.The conclusion is that the mode of substitution is more active when the catalyst is a higher-energy surface.

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来源
《天然气化学（英文版）》 |2009年第1期|78-82|共5页
作者
Zhijun Zuo; Wei Huang; Peide Han; Zhihong Li; Jian Huang;
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作者单位

Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province Taiyuan University of Technology Taiyuan 030024 Shanxi China;

College of Materials Science and Engineering Taiyuan University of Technology Taiyuan 030024 Shanxi China;

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收录信息中国科学引文数据库(CSCD);中国科技论文与引文数据库(CSTPCD);
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中图分类油气田开发与开采;
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A DFT study on the interaction of Co with an anatase TiO2 (001)-(1×4) surface

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