Doping of anatase TiO(2) 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 O(2) on oxygen vacancy defects in reduced surfaces is analyzed in detail. An enhanced oxidation activity is expected for Fe-doped TiO(2). (C) 2010 Elsevier B.V. All rights reserved.