A Mechanism for TiO2 Formation on Stepped TiN (001) from First-Principles Calculations

The adsorption of O-2 on the TiN(001) stepped surface and the consequent formation of surface oxide have been characterized using first-principles calculations. The adsorption and dissociation of O-2 on both the flat and the stepped surface are predicted to be spontaneous. Compared with the flat surface, however, the dissociation of O-2 on the stepped surface is predicted to be more exothermic. A formation mechanism for TiO2 at the step is proposed that includes a nitrogen exit channel that enables further oxidation.11Nsciescopu