Paper Title:

Properties Predicting of Transition Metal-Doped Anatase TiO2

Periodical Materials Science Forum (Volumes 620 - 622)
Main Theme Eco-Materials Processing and Design X
Edited by Hyungsun Kim, JienFeng Yang, Tohru Sekino and Soo Wohn Lee
Pages 703-706
DOI 10.4028/
Citation Xiao Guang Qu et al., 2009, Materials Science Forum, 620-622, 703
Online since April, 2009
Authors Xiao Guang Qu, Wen Xiu Liu, Jing Ma, Dan Ni Yu, Wen Bin Cao, Jing Hong Mao
Keywords Binding Energy, First-Principle, Titania (TiO2)
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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.

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