Review Article
Doping of Polymorphs for Altered Optical and Photocatalytic Properties
Table 2
Surface energies for TiO2. Details of specific surface exposure are given in Ref. cited.
| Surface | ergs/cm2 | Notes | Ref. |
| rutile |
| (110) oxygen terminated | 892 | LDA | [83] | 524 | FLAPW | [92] | 840 | LDA | [23] | 350 | PBE | [23] | 830 | PBE U | [93] | 890 | LDA | [94] | 540 | GGA | [75] | (110) Ti–O terminated | 4245 | FLAPW | [92] | 2250 | DFT | [95] | (001) | 1876 | LDA | [94] | 132 | GGA | [75] | 1121 | LDA | [83] | (100) | 1197 | LDA | [94] | 760 | GGA | [75] | (101) | 108 | GGA | [75] | Nanoparticl | 2620 | MD | [76] |
| Anatase |
| (101) | 840 | LDA | [23] | 490 | PBE | [23] | (100) | 960 | LDA | [23] | 580 | PBE | [23] | 1540 | DFT | [95] | (001) | 1380 | LDA | [23] | 980 | PBE | [23] | (110) | 1150 | PBE | [23] | Nanoparticl | 2180 | MD | [76] |
| Brookite |
| (100) | 880 | GGA | [96] | (010) | 770 | GGA | [96] | (001) | 620 | GGA | [96] | (110) | 850 | GGA | [96] | (011) | 740 | GGA | [96] | (111) | 720 | GGA | [96] | Nanoparticl | 2170 | MD | [76] |
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nm diameter.
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