Figure 5.

Side views of molecular water adsorption on top of freestanding VG and TiO₂(101) surface (top line), side views of molecular water adsorption on top of the most stable two VG/TiO₂ interfaces (middle line), and molecular water adsorption at the VG/TiO₂ interface (bottom line). Labels and adsorption 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, respectively. Big dark gray balls represent Ti atoms.