Structure related photocatalytic properties of TiO2

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 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.