| 排序 | 催化剂 | Ebind(eV) | 金属电荷(e) | d带中心 | 电负性 | Eads(O2-side) | Eads(O2-end) | Eads(O) | Eads(NO) | CIF Download |
| 101 | Ti1S2C2-opp | -6.71 | -1.43 | 0.35 | 1.74 | -3.17 | -2.16 | -3.29 | -2.28 | Download |
| 102 | Ti1S2C2-hex | -6.55 | -1.40 | 0.27 | 1.74 | -3.36 | -2.16 | -3.21 | -2.35 | Download |
| 103 | Ti1S2C2-pen | -5.82 | -1.29 | 0.40 | 1.74 | -3.52 | — | -3.50 | -2.29 | Download |
| 104 | Ti1S1C3 | -7.35 | -1.43 | 0.61 | 1.74 | -2.77 | — | -2.59 | -1.99 | Download |
| 105 | Ti1P4 | -5.67 | -1.13 | 0.57 | 1.44 | -3.54 | -1.98 | -3.05 | -2.24 | Download |
| 106 | Ti1P3C1 | -5.96 | -1.27 | 0.70 | 1.52 | -2.84 | -1.85 | -2.80 | -2.26 | Download |
| 107 | Ti1P2C2-opp | -5.75 | -1.39 | 0.86 | 1.59 | -2.62 | -1.72 | -2.65 | -2.01 | Download |
| 108 | Ti1P2C2-hex | -6.50 | -1.36 | 0.33 | 1.59 | -2.86 | -1.68 | -2.67 | -1.87 | Download |
| 109 | Ti1P2C2-pen | -6.27 | -1.33 | 0.48 | 1.59 | -2.69 | -1.63 | -2.81 | -1.85 | Download |
| 110 | Ti1P1C3 | -6.60 | -1.40 | 0.89 | 1.66 | -2.71 | -1.76 | -2.55 | -1.93 | Download |
| 111 | Ti1O4 | -2.04 | -1.17 | 0.31 | 2.44 | — | — | — | — | Download |
| 112 | Ti1O3C1 | -4.68 | -1.28 | 0.26 | 2.27 | — | — | — | — | Download |
| 113 | Ti1O2C4-opp | -6.93 | -1.35 | 0.39 | 2.09 | -4.80 | -2.85 | -4.31 | -2.84 | Download |
| 114 | Ti1O2C2-hex | -5.48 | -1.49 | 0.10 | 2.09 | -3.85 | -2.54 | -3.74 | -2.66 | Download |
| 115 | Ti1O2C2-pen | -6.84 | -1.34 | 0.29 | 2.09 | -4.22 | -2.88 | -4.34 | -2.87 | Download |
| 116 | Ti1O1C3 | -7.90 | -1.48 | 0.48 | 1.91 | -3.02 | -1.91 | -2.81 | -2.05 | Download |
| 117 | Ti1B4 | -5.28 | -1.15 | 0.88 | 1.32 | — | — | — | — | Download |
| 118 | Ti1B3C1 | -5.24 | -1.22 | 0.86 | 1.43 | — | — | — | — | Download |
| 119 | Ti1B2C2-opp | -4.83 | -1.23 | 0.85 | 1.53 | — | — | — | — | Download |
| 120 | Ti1B2C2-hex | -7.20 | -1.41 | 0.59 | 1.53 | -2.71 | -1.76 | -2.57 | -1.95 | Download |
| 121 | Ti1B2C2-pen | -4.66 | -1.24 | 0.79 | 1.53 | — | — | — | — | Download |
| 122 | Ti1B1C3 | -6.25 | -1.39 | 0.75 | 1.63 | -3.12 | -2.12 | -3.03 | -2.26 | Download |