Properties Predicting of Transition Metal-Doped Anatase TiO2

Xiao Guang Qu; Wen Xiu Liu; Jing Ma; Dan Ni Yu; Wen Bin Cao; Jing Hong Mao

doi:10.4028/www.scientific.net/MSF.620-622.703

Paper Titles

Preparation of Titanate Nanotubes by Hydrothermal Method
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Photocatalytic Activity of Porous TiO₂ Film Prepared by Dip-Coating Technique Using Sol Containing Trehalose
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Preparation of TiO₂ Thin Films and its Superhydrophilic Properties
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Light Conversion by Size Control of Inorganic Phosphors
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Properties Predicting of Transition Metal-Doped Anatase TiO₂
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Buried-Layer Bared AZO/TiO₂ Semiconductor Coupled Films and their Photocatalytic Properties
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Effects of Electrical Discharge Energy on Machining Performance of Sintered NdFeB Magnet
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Development of Porous Material with High Young’s Modulus and Low Thermal Expansion Coefficient in SiC-Vitrified Bonding Material-LiAlSiO₄ System
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Viscoelastic Analysis on High Temperature’s Stability of Asphalt Pavement
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HomeMaterials Science ForumMaterials Science Forum Vols. 620-622Properties Predicting of Transition Metal-Doped...

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.