Ti interstitial flows giving rutile TiO$_2$ reoxidation process enhanced in (001) surface

Abstract

We revisited ab initio evaluations of the energy barriers along the possible diffusion paths of the defects in rutile TiO$_2$. By using a method carefully considering the cancellation of the self-interaction, Ti interstitials hopping along $c$-axis are identified as the major diffusion directing to [001] surface. The conclusion is contradicting to any of previous theoretical works, and the discrepancy is explained by the overestimation of the radius of defects due to the poor cancellations in the previous works. The updated prediction here can explain the superior photocatalysis activity in [001] surface to [110].