Paper Title:
Properties Predicting of Transition Metal-Doped Anatase TiO2
  Abstract

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.

  Info
Periodical
Materials Science Forum (Volumes 620-622)
Edited by
Hyungsun Kim, JienFeng Yang, Tohru Sekino and Soo Wohn Lee
Pages
703-706
DOI
10.4028/www.scientific.net/MSF.620-622.703
Citation
X. G. Qu, W. X. Liu, J. Ma, D. N. Yu, W. B. Cao, J. H. Mao, "Properties Predicting of Transition Metal-Doped Anatase TiO2", Materials Science Forum, Vols. 620-622, pp. 703-706, 2009
Online since
April 2009
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