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

The oxygen adatom adsorption and diffusion on the TiO 2 anatase (1 0 1) and (0 0 1) surfaces are studied with the density functional theory (DFT) calculations coupled with the nudged elastic band method (NEB). The dissociation of a O 2 molecule on a (0 0 1) surface is exothermic and is endothermic on a (1 0 1) surface. However, the oxygen adatom diffusion barriers on a (1 0 1) surface are lower than that on a (0 0 1) surface.