Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Structure Related Photocatalytic Properties of TiO2

  • Park, Ju-Young (Department of Chemistry and Institute of Basic Natural Sciences, Wonkwang University) ;
  • Lee, Chang-Hoon (Department of Chemistry, North Carolina State University) ;
  • Jung, Kwang-Woo (Department of Chemistry and Institute of Basic Natural Sciences, Wonkwang University) ;
  • Jung, Dong-Woon (Department of Chemistry and Institute of Basic Natural Sciences, Wonkwang University)
  • Published : 2009.02.20
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Abstract

The band structures and the densities of states at the Fermi energy for rutile, anatase and brookite phases are investigated along with the structure-photocatlaytic relationship by using DFT method. Bands are less dispersive in anatase phase than in rutile phase, and they are almost flat in brookite phase. As a result, the DOS value near the Fermi energy for brookite is highest among three types of $TiO_{2}$, which means that the numbers of electrons near the Fermi energy are largest in brookite. The calculation shows that brookite phase may exhibit highest photocatalytic efficiency among three types of $TiO_{2}$.

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References

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