BEHAVIOR OF THE H2O MOLECULE ON THE DOPED AND UNDOPED ANATASE TiO2 SURFACE: PSEUDOPOTENTIAL CALCULATIONS
V. G. ZAVODINSKY *
Institute for Materials Science, 153 Tikhookeanskaya str., Khabarovsk, 680042, Russia
*Author to whom correspondence should be addressed.
Abstract
The density functional pseudopotential simulation was used to study dissociation of an H2O molecule on the anatase TiO2 surface (undoped and W, Cr, V or Mo doped). Desorption of the OH group was studied, and it was shown that the doping of W, Cr and V atoms into titanium dioxide leads to reduction of the desorption energy of the OH radical that can increase efficiency of photocatalytic reactions in water. Molybdenum does not affect the desorption features of the OH group.
Keywords: Doped titanium dioxide, photocatalyst, water, hydroxyl, dissociation, desorption