Table 2. Adsorption Energy of Water (eV) for Both Molecular and Dissociatively Adsorbed Water on Stoichiometric CeO2 Surfaces at Different Coverages in H2O/nm2 and ML (Monolayer) in Brackets.
| surface label | methodology | adsorption energy (eV) | coverage H2O/nm2 (ML) |
|---|---|---|---|
| 0%_{111}S-NH2O-M29 | PBE+U = 5 eV | –0.58/–0.56 | 1.28 (0.17) |
| 0%_{111}S-NH2O-M | this work, PBE+U = 5 eV | –0.53 | 1.90 (0.25) |
| 0%_{111}S-NH2O-M48 | PW91+U = 5 eV | –0.35 | - (0.25) |
| 0%_{111}S-NH2O-M44 | PBE+U = 5 eV | –0.5 | 1.90 (0.25) |
| 0%_{111}S-NH2O-M40 | PW91+U = 5 eV | –0.51 | - (0.25) |
| 0%_{111}S-NH2O-M49 | PBE | –0.49 | - (0.25) |
| 0%_{111}S-NH2O-M | this work, PBE+U = 5 eV | –0.59 | 3.81 (0.5) |
| 0%_{111}S-NH2O-M25 | PW91+U = 7 eV | –0.51 | - (0.5) |
| 0%_{111}S-NH2O-M29 | PBE+U = 5 eV | –0.60 | 3.83 (0.5) |
| 0%_{111}S-NH2O-M | this work, PBE+U = 5 eV | –0.56 | 7.64 (1) |
| 0%_{111}S-NH2O-M29 | PBE+U = 5 eV | –0.57 | 7.67 (1) |
| 0%_{111}S-NH2O-D31 | PBE+U = 5 eV | –0.6 | 1.27 (0.16) |
| 0%_{111}S-NH2O-D29 | PBE+U = 5 eV | –0.59 | 1.28 (0.17) |
| 0%_{111}S-NH2O-D | this work, PBE+U = 5 eV | –0.50 | 1.90 (0.25) |
| 0%_{111}S-NH2O-D50 | PBE+U = 5 eV | –0.57 | - (0.25) |
| 0%_{111}S-NH2O-D48 | PW91+U = 5 eV | –0.65 | - (0.25) |
| 0%_{111}S-NH2O-D44 | PBE+U = 5 eV | –0.5 | 1.90 (0.25) |
| 0%_{111}S-NH2O-D49 | PBE | –0.65 | - (0.25) |
| 0%_{111}S-NH2O-D31 | PBE+U = 5 eV | –0.7 | 2.54 (0.33) |
| 0%_{111}S-NH2O-D | this work, PBE+U = 5 eV | –0.41 | 3.81 (0.5) |
| 0%_{111}S-NH2O-D51 | PBE | –0.58 | - (0.5) |
| 0%_{111}S-NH2O-D31 | PBE+U = 5 eV | –0.58 | 3.81 (0.5) |
| 0%_{111}S-NH2O-D31 | PBE+U = 5 eV | –0.56 | 5.09 (0.66) |
| 0%_{111}S-NH2O-D | this work, PBE+U = 5 eV | –0.13 | 7.64 (1) |
| 0%_{111}S-NH2O-D29 | PBE+U = 5 eV | –0.15 | 7.67 (1) |
| 0%_{111}S-NH2O-D51 | PBE | –0.55 | - (1) |
| 0%_{110}S-NH2O-M | this work, PBE+U = 5 eV | –0.76 | 1.16 (0.25) |
| 0%_{110}S-NH2O-M44 | PBE+U = 5 eV | –0.8 | 1.17 (0.25) |
| 0%_{110}S-NH2O-M29 | PBE+U = 5 eV | –0.85 | 1.17 (0.25) |
| 0%_{110}S-NH2O-M | this work, PBE+U = 5 eV | –0.75 | 2.33 (0.5) |
| 0%_{110}S-NH2O-M29 | PBE+U = 5 eV | –0.76 | 4.69 (0.5) |
| 0%_{110}S-NH2O-D | this work, PBE+U = 5 eV | –1.06 | 1.16 (0.25) |
| 0%_{110}S-NH2O-D44 | PBE+U = 5 eV | –1 | 1.17 (0.25) |
| 0%_{110}S-NH2O-D31 | PBE+U = 5 eV | –1.15 | 1.16 (0.25) |
| 0%_{110}S-NH2O-D29 | PBE+U = 5 eV | –1.12 | 1.17 (0.25) |
| 0%_{110}S-NH2O-D | this work, PBE+U = 5 eV | –1.08 | 2.33 (0.5) |
| 0%_{110}S-NH2O-D31 | PBE+U = 5 eV | –1.2 | 2.3 (0.5) |
| 0%_{110}S-NH2O-D | this work, PBE+U = 5 eV | –1.0 | 3.5 (0.75) |
| 0%_{110}S-NH2O-D31 | PBE+U = 5 eV | –1.1 | 3.5 (0.75) |
| 0%_{110}S-NH2O-D29 | PBE+U = 5 eV | –1.00 | 4.69 (0.5) |
| 0%_{110}S-NH2O-D | this work, PBE+U = 5 eV | –0.97 | 4.67 (1) |
| 0%_{110}S-NH2O-D29 | PBE+U = 5 eV | –0.21 | 9.39 (1) |
| 0%_{100}S-NH2O-M | this work, PBE+U = 5 eV | –0.90 | 1.65 (0.25) |
| 0%_{100}S-NH2O-M29 | PBE+U = 5 eV | –1.00 | 1.66 (0.25) |
| 0%_{100}S-NH2O-M44 | PBE+U = 5 eV | –0.82 | 1.65 (0.25) |
| 0%_{100}S-NH2O-M | this work, PBE+U = 5 eV | –0.84 | 6.61 (1) |
| 0%_{100}S-NH2O-M29 | PBE+U = 5 eV | –0.89 | 6.64 (1) |
| 0%_{100}S-NH2O-D | this work, PBE+U = 5 eV | –1.54 | 1.65 (0.25) |
| 0%_{100}S-NH2O-D29 | PBE+U = 5 eV | –1.57 | 1.66 (0.25) |
| 0%_{100}S-NH2O-D31 | PBE+U = 5 eV | –1.6 | 1.65 (0.25) |
| 0%_{100}S-NH2O-D44 | PBE+U = 5 eV | –1.5 | 1.65 (0.25) |
| 0%_{100}S-NH2O-D | this work, PBE+U = 5 eV | –1.41 | 3.30 (0.5) |
| 0%_{100}S-NH2O-D29 | PBE+U = 5 eV | –1.73/–0.87 | 3.32 (0.5) |
| 0%_{100}S-NH2O-D31 | PBE+U = 5 eV | –1.3 | 3.5 (0.5) |
| 0%_{100}S-NH2O-D | this work, PBE+U = 5 eV | –1.46 | 4.96 (0.75) |
| 0%_{100}S-NH2O-D31 | PBE+U = 5 eV | –1 | 4.96 (0.75) |
| 0%_{100}S-NH2O-D | this work, PBE+U = 5 eV | –1.42 | 6.61 (1) |
| 0%_{100}S-NH2O-D29 | PBE+U = 5 eV | –0.89 | 6.64 (1) |