Generation of defects on oxide supports by doping with metals and their role in oxygen activation

Doping of anatase TiO2 with Au and Fe has been investigated using DFT methods. The geometry distortion, charge and spin density distribution in the lattice and oxygen vacancy formation energies calculated for the Au- and Fe-doped materials are compared with those of undoped titania, and the influence of the dopant atom on the way of interaction and activation of molecular O2 on oxygen vacancy defects in reduced surfaces is analyzed in detail. An enhanced oxidation activity is expected for Fe-doped TiO2.