Adsorption and diffusion studies of an O adatom on TiO2 anatase surfaces with first principles calculations

► O adatom adsorption on a (0 0 1) surface is stronger than that on a (1 0 1) surface. ► An O adatom mainly oscillates around a O2c on a (0 0 1) surface. ► O adatom diffusion barriers on (1 0 1) surfaces are lower than that on (0 0 1) surfaces.