A DFT study on the interaction of Co with an anatase TiO_2 (001)-(1×4) surface

作     者：Zhijun Zuo Wei Huang Peide Han Zhihong Li Jian Huang 

作者机构：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 

出 版 物：《Journal of Natural Gas Chemistry》 (天然气化学杂志（英文版）)

年 卷 期：2009年第18卷第1期

页      面：78-82页

核心收录：

学科分类：081702[工学-化学工艺] 0808[工学-电气工程] 081705[工学-工业催化] 0817[工学-化学工程与技术] 08[工学] 0807[工学-动力工程及工程热物理] 0703[理学-化学] 

基　　金：This work was supported by the National Natural Science Foundation of China (Grant No.20676087) the National Basic Research Program of China(Grant No 2005CB221204) 

主　　题：DFT anatase (001)-(1 ×4) Co 

摘      要：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.