Fig. 3. (a) Time evolution of the surface hydroxyl coverage on the anatase (101)–water interface, as obtained from an average of 4 DPMD simulations. (b) Un-normalized survival probability of hydroxyl groups on the anatase (101)–water (H2O and D2O) interface as a function of time. In both plots τ denotes the average lifetime of terminal hydroxyl groups. (c) Mechanisms of proton transfer reaction at the anatase (101)–water interface. I: molecular adsorption; II: transition state; III and IV: equivalent configurations of the dissociated water. Water dissociation mechanism follows the path: I → II → III (or IV), while proton transport follows: III → II → IV or IV → II → III.
