Table 6.
The most favourable adsorption energy of H2O in the molecular (Emolads) and dissociated (Edissads) mode for each bulk-like surface termination of (001) SrTiO3. Results from previous studies are presented for comparison. The numbers in parentheses for PBE-D3 signify the contribution of dispersion energy in the total adsorption energy given.
| Emolads (eV) | Edissads (eV) | coverage (ML) | |
|---|---|---|---|
| SrO termination | |||
| PBE | 0.64 | 1.0 | 1/32 |
| PBE-D3 | 0.82 (0.46) | 1.1 (0.43) | 1/32 |
| PBEsol | 1.0 | 1.3 | 1/32 |
| PBE [11] | — | 1.4 | 1/18 |
| PBE [12] | 0.90 | 1.3 | 1/8 |
| B3LYP [13] | 0.91 | 0.92 | 1/2 |
| TiO2 termination | |||
| PBE | 0.65 | 0.52 | 1/32 |
| PBE-D3 | 0.86 (0.21) | 0.94 (0.20) | 1/32 |
| PBEsol | 0.94 | 0.99 | 1/32 |
| PBE [11] | 0.72 | 0.99 | 1/18 |
| PBE [12] | 0.89 | 1.1 | 1/8 |
| PBEsol [12] | 2.67 | 2.83 | 1/8 |
| B3LYP [13] | 0.84 | 0.74 | 1/2 |