Correlation of electronic structures and crystal structures with photocatalytic properties of various doped TiO2
Journal Title: Science Paper Online - Year 2008, Vol 3, Issue 3
Abstract
Electronic and crystal structures of undoped, N-doped, I-doped and Pt-doped anatase TiO2 have been calculated according to density functional theory. It was found that there are some new bands in the band gap for all doped TiO2, which is the explanation for their visible light respondency. The band gap of Pt-doped TiO2 shortened, so its absorption range is wider. The band potentials of Pt-doped and I-doped TiO2 shift downwards and have a stronger oxidation power. By analyzing the crystal structure and calculating the dipole moment of TiO6 unit, crystal structure distortion in I-doped TiO2 is significant, and Pt-doped TiO2 is the next, and N-doped TiO2 is slight. This distortion facilitated the migration of charge carriers and enhanced photoactivity. From these calculation results, the differences in photocatalytic activity between undoped and doped TiO2 under visible light irradiation can be explained.
Authors and Affiliations
LONG Mingce LIU Guangzeng
Keywords
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