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. 2010 Jan 21;107(6):2391–2396. doi: 10.1073/pnas.0911349107

Fig. 6.

Fig. 6.

Plan view of surface species together with their grand-canonical formation free energies (T = 300 K, P O2 = 1.3 × 10-8 mbar, P H2O = 1 × 10-11 mbar). Ti is shown blue, lattice O red, O from adsorbates orange, and H green. Bridging oxygen (Ob) atoms are shown larger to highlight them. The energies are in eV and the brackets after the energies indicate the electronic charge of the surface species. Geometries are optimized (3 × 2 supercell) for the neutral state. The total density of states for the optimized layers (filled red) of Oad(2 - )/TiO2(110) is displayed together with the Oad(2 - )-projected density of states (PDOS, filled orange) in the bottom-right panel.