Electronic Band Structure and Photocatalytic Activity of M-Doped TiO2 (M = Co and Fe)
J. Korean Phy. Soc. 2006; 49: 675~
Published online December 20, 2006 © 2006 The Korean Physical Society.

Abstract
Cobalt- or iron-doped TiO$_2$ nanocrystals were fabricated by the hydrothermal synthesis method. The electronic structure and optical properties of the materials were studied by using XRD, UV-DRS, and the FP-LAPW (Full-Potential Linearized Augmented Plane Wave) method. The band-gap energy of Co- and Fe-doped TiO$_2$ obtained by FP-LAPW and UV-DRS was {it ca.} 2.6 and 2.5 eV, respectively. These doped materials absorbed visible light and exhibited photocatalytic activity for oxidative decomposition of CH$_3$Cl to CO$_2$ under visible light irradiation ($lambda >$ 420 nm). However, only Fe-doped TiO$_2$ showed the activity for CH$_3$Cl degradation to CO$_2$, probably due to its higher oxidation potential, as the FP-LAPW calculation indicated.
Keywords: FP-LAPW method, Nanocrystals, Hydrothermal synthesis method, Anatase TiO$_2$


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