Abstract
The oxygen adatom adsorption and diffusion on the TiO2 anatase (101) and (001) surfaces are studied with the density functional theory (DFT) calculations coupled with the nudged elastic band method (NEB). The dissociation of a O2 molecule on a (001) surface is exothermic and is endothermic on a (101) surface. However, the oxygen adatom diffusion barriers on a (101) surface are lower than that on a (001) surface.
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