Figure 11.

On the left, side view of the fully dissociated product of water at the VG/TiO₂ interface, with one oxygen vacancy (V_O) in the subsurface layer of TiO₂. On the right, the oxygen O_a from the water heals the V_O in TiO₂. The energy gain during the transfer/healing process is shown on top of the arrow. Labels are reported above each configuration. Small red, light gray, and black balls represent O atoms, C atoms, and H atoms. Big dark gray balls represent Ti atoms. The dotted black circle represents the V_O in TiO₂.