Figure 9.

Side views of water adsorption on top or at the VG/TiO₂ interface (left column); side views of partial water dissociation in OH and H on top and at the VG/TiO₂ interfaces (middle column), and finally side views of the various possible steps of total water dissociation (right column). Labels and adsorption/dissociation energies are reported above and below each configuration, respectively, and defined in Section 2. Small red, light gray, and black balls represent O atoms, C atoms, and H atoms. Big dark gray balls represent Ti atoms.