Properties Predicting of Transition Metal-Doped Anatase TiO2

摘要：

The binding energy of anatase TiO2, in which the Ti was substituted by other transition metals in the 4th, 5th and 6th periods of the periodic system of the elements, has been calculated by using first principles method. The doping limits of V, Cr, Zr, Nb, Mo and W are 61.5%, 39.7%, 88.2%, 100.0%, 65.0%, and 63.2%, respectively predicted by the calculated binding energy, while the doping limits of other transition metals are much lower. So, these transition metals can easily be doped into the anatase structure theoretically while it is difficult for the others. And the band structure and density of states (DOS) of V, Cr, Zr, Nb, Mo and W doped anatase TiO2 have also been calculated and analyzed.

关键词： TiO2 binding energy first principles

作者: Xiao-guang QU Wen-xiu LIU Jing MA Dan-ni YU Wen-bin CAO Jing-hong MAO

作者单位: Department of Inorganic Nonmetallic Materials, School of Materials Science and Engineering,University of Science and Technology Beijing, Beijing 100083, China

会议类型: 国际会议

会议名称: 10th International Symposium on Eco-Materials Processing and Design(第10届国际生态材料加工与设计研讨会)

会议地点: 西安

会议语种:英文

页码: 703-706

在线出版日期: 2009-01-13（万方平台首次上网日期，不代表论文的发表时间）