Mechanisms of Visible Light Photocatalysis in N-Doped Anatase TiO₂ with Oxygen Vacancies from GGA+U Calculations

Figure 1

2 × 2 × 1 anatase TiO₂ supercell models: (a) pure TiO₂; (b) substitutional N-doping (N_s); (c) interstitial N-doping (N_i); (d) oxygen vacancy (O_v); (e) substitutional N-doping with oxygen vacancy (N_sO_v); and (f) interstitial N-doping with oxygen vacancy (N_iO_v). Gray, red, blue, and dotted line spheres represent Ti, O, and N atoms, and oxygen vacancy, respectively.

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