Table 3. Formation Energy of the Oxygen Vacancy (Ef,vO, in eV) of Ni-doped (TiO2)84 NPa.
| Ovac | N site | dN-Vo | Ef,vO | Ovac | N site | dN-Vo | Ef,vO |
|---|---|---|---|---|---|---|---|
| E-2 | I-1 | 10.60 | 3.33 | I-3-2 | I-1 | 6.78 | 2.25 |
| I-1b | 9.95 | 3.82 | I-1b | 6.99 | 2.86 | ||
| I-2-1 | 8.03 | 3.22 | I-2-1 | 5.74 | 2.40 | ||
| I-2-1b | 5.22 | 3.66 | I-2-1b | 5.17 | 2.85 | ||
| I-2-2 | 4.59 | 3.23 | I-2-2 | 5.97 | 2.11 | ||
| I-3-1-2 | 8.94 | 4.12 | I-3-1-2 | 2.74 | 3.33 | ||
| I-3-2-2 | 3.14 | 4.08 | I-3-2-2 | 6.41 | 2.97 | ||
| F-2 | I-1 | 6.94 | 3.19 | I-3-1 | I-1 | 3.15 | 3.63 |
| I-1b | 4.95 | 3.63 | I-1b | 3.70 | 4.91 | ||
| I-2-1 | 5.96 | 3.10 | I-2-1 | 5.10 | 4.30 | ||
| I-2-1b | 6.26 | 3.61 | I-2-1b | 8.67 | 4.73 | ||
| I-2-2 | 10.90 | 3.13 | I-2-2 | 6.98 | 4.09 | ||
| I-3-1-2 | 5.63 | 3.36 | I-3-1-2 | 10.45 | 4.78 | ||
| I-3-2-2 | 11.99 | 3.73 | I-3-2-2 | 11.58 | 4.72 | ||
| F-3 | I-1 | 13.28 | 3.17 | T-1 | I-1 | 5.90 | 2.76 |
| I-1b | 11.97 | 3.65 | I-1b | 5.71 | 3.54 | ||
| I-2-1 | 11.04 | 3.13 | I-2-1 | 7.42 | 2.81 | ||
| I-2-1b | 7.96 | 3.62 | I-2-1b | 10.41 | 3.73 | ||
| I-2-2 | 12.26 | 3.08 | I-2-2 | 9.27 | 3.09 | ||
| I-3-1-2 | 5.88 | 3.97 | I-3-1-2 | 12.86 | 4.16 | ||
| I-3-2-2 | 10.07 | 3.73 | I-3-2-2 | 13.66 | 3.76 |
a
The Ovac and N notation indicates the sites in the nanoparticle where the oxygen vacancy and the N doping locate, respectively. The dN-Vo (in Å) corresponds to the distance between Ovac and the N atom.