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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 30, Number 2
BKCSDE 30(2)
February 20, 2009 

Structure Related Photocatalytic Properties of TiO2
Ju Young Park, Changhoon Lee, Kwang Woo Jung*, Dongwoon Jung*
TiO2, Brookite, DOS, Photocatalyst
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 TiO2, 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 TiO2.
402 - 404
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