Formation of OH Groups and Hydrogen Peroxide Molecules on the Tio2 Anatase Surface: Pseudopotential Calculations

Abstract

The density functional pseudopotential simulation was carried out to study dissociation of the H2O molecule on the TiO2 anatase surface (pure and W doped). Formation and desorption of the OH groups were studied, and it was shown that the adding of tungsten into titanium dioxide leads to reduction of the desorption energy of OH groups from 6.06 eV to 4.74 eV. Creation of the hydrogen peroxide H2O2 molecules was also investigated. Substitution of Ti with W on the TiO2 anatase surface decreases the formation energy of hydrogen peroxide molecules and moves it up to the range of visible sun light. Decrease of the formation energy of free OH groups and H2O2 molecules, which are fissile oxidizers, increases their quantity in water and promotes increase in effectiveness of organic pollutants decomposition.