| 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 |
| 1 | Ti1O1C1S2-opp | -6.13 | -1.48 | 0.47 | 1.92 | -3.21 | -1.95 | -3.14 | -1.59 | Download |
| 2 | Ti1O1C1S2-hex | -4.97 | -1.16 | 0.78 | 1.92 | — | — | — | — | Download |
| 3 | Ti1O1C1S2-pen | -5.16 | -1.22 | 0.44 | 1.92 | — | — | — | — | Download |
| 4 | Ti1S1O1C2-opp | -6.41 | -1.41 | 0.24 | 1.92 | -3.59 | -2.46 | -3.77 | -2.52 | Download |
| 5 | Ti1S1O1C2-hex | -6.11 | -1.44 | 0.24 | 1.92 | -3.50 | -2.20 | -3.38 | -2.36 | Download |
| 6 | Ti1S1O1C2-pen | -6.43 | -1.32 | 0.39 | 1.92 | -3.95 | -2.51 | -3.82 | -2.46 | Download |
| 7 | Ti1S1C1O2-opp | -5.31 | -1.27 | 0.58 | 2.09 | — | — | — | — | Download |
| 8 | Ti1S1C1O2-hex | -4.68 | -1.27 | 0.45 | 2.09 | — | — | — | — | Download |
| 9 | Ti1S1C1O2-pen | -4.80 | -1.30 | 0.42 | 2.09 | — | — | — | — | Download |
| 10 | Ti1O1C1P2-opp | -5.55 | -1.37 | 0.45 | 1.77 | -2.82 | -1.86 | -2.81 | -2.13 | Download |
| 11 | Ti1O1C1P2-hex | -5.10 | -1.24 | 0.68 | 1.77 | — | — | — | — | Download |
| 12 | Ti1O1C1P2-pen | -5.24 | -1.31 | 0.26 | 1.77 | — | — | — | — | Download |
| 13 | Ti1P1O1C2-opp | -5.95 | -1.37 | 0.58 | 1.84 | -3.20 | -2.18 | -3.21 | -2.37 | Download |
| 14 | Ti1P1O1C2-hex | -6.28 | -1.42 | 0.55 | 1.84 | -3.49 | -2.24 | -3.34 | -2.41 | Download |
| 15 | Ti1P1O1C2-pen | -5.70 | -1.35 | 0.47 | 1.84 | -3.36 | — | -2.98 | -2.32 | Download |
| 16 | Ti1P1C1O2-opp | -5.31 | -1.30 | 0.49 | 2.02 | — | — | — | — | Download |
| 17 | Ti1P1C1O2-hex | -3.92 | -1.29 | 0.44 | 2.02 | — | — | — | — | Download |
| 18 | Ti1P1C1O2-pen | -5.20 | -1.26 | 0.65 | 2.02 | — | — | — | — | Download |
| 19 | Ti1O1C1B2-opp | -4.39 | -1.23 | 0.66 | 1.71 | — | — | — | — | Download |
| 20 | Ti1O1C1B2-hex | -6.22 | -1.35 | 0.20 | 1.71 | -4.16 | -2.43 | -3.75 | -2.56 | Download |
| 21 | Ti1O1C1B2-pen | -4.64 | -1.23 | 0.93 | 1.71 | — | — | — | — | Download |
| 22 | Ti1B1O1C2-opp | -5.83 | -1.35 | 0.51 | 1.81 | -4.05 | -2.42 | -3.69 | -2.51 | Download |
| 23 | Ti1B1O1C2-hex | -6.54 | -1.34 | 1.07 | 1.81 | -2.83 | -1.78 | -2.76 | -1.96 | Download |
| 24 | Ti1B1O1C2-pen | -5.73 | -1.34 | 0.55 | 1.81 | -3.94 | -2.21 | -3.64 | -2.56 | Download |
| 25 | Ti1B1C1O2-opp | -6.04 | -1.30 | 0.29 | 1.99 | -3.99 | -2.45 | -3.58 | -2.30 | Download |
| 26 | Ti1B1C1O2-hex | -3.68 | -1.31 | 0.41 | 1.99 | — | — | — | — | Download |
| 27 | Ti1B1C1O2-pen | -5.85 | -1.28 | 0.53 | 1.99 | -3.64 | -2.19 | -3.61 | -2.20 | Download |
| 28 | Ti1N1C1S2-opp | -6.16 | -1.35 | 0.53 | 1.84 | -2.26 | — | — | -2.64 | Download |
| 29 | Ti1N1C1S2-hex | -6.70 | -1.29 | 0.59 | 1.84 | -3.96 | -2.47 | -3.77 | -2.50 | Download |
| 30 | Ti1N1C1S2-pen | -6.29 | -1.29 | 0.52 | 1.84 | -3.86 | -2.56 | -3.81 | -2.66 | Download |
| 31 | Ti1S1N1C2-opp | -7.68 | -1.42 | 0.57 | 1.84 | -3.21 | -2.13 | -3.23 | -2.28 | Download |
| 32 | Ti1S1N1C2-hex | -7.55 | -1.47 | 0.62 | 1.84 | -2.85 | -1.70 | -2.77 | -1.18 | Download |
| 33 | Ti1S1N1C2-pen | -7.88 | -1.44 | 0.63 | 1.84 | -2.81 | — | -2.70 | -1.84 | Download |
| 34 | Ti1S1C1N2-opp | -7.66 | -1.44 | 0.35 | 1.93 | -3.40 | -1.91 | -3.27 | -1.91 | Download |
| 35 | Ti1S1C1N2-hex | -6.83 | -1.39 | 0.46 | 1.93 | -3.91 | -2.56 | -3.97 | -2.58 | Download |
| 36 | Ti1S1C1N2-pen | -7.41 | -1.47 | 0.19 | 1.93 | -3.72 | -2.38 | -3.73 | -2.45 | Download |
| 37 | Ti1N1C1P2-opp | -6.57 | -1.39 | 0.54 | 1.69 | -2.69 | -1.82 | -2.69 | -2.10 | Download |
| 38 | Ti1N1C1P2-hex | -6.42 | -1.40 | 0.51 | 1.69 | -3.60 | -2.30 | -3.46 | -2.52 | Download |
| 39 | Ti1N1C1P2-pen | -6.11 | -1.32 | 0.49 | 1.69 | -3.03 | -2.03 | -2.87 | -2.21 | Download |
| 40 | Ti1P1N1C2-opp | -7.16 | -1.43 | 0.53 | 1.76 | -3.12 | -1.93 | -2.98 | -2.13 | Download |
| 41 | Ti1P1N1C2-hex | -6.87 | -1.43 | 0.64 | 1.76 | -3.24 | -2.16 | -3.15 | -2.26 | Download |
| 42 | Ti1P1N1C2-pen | -7.07 | -1.39 | 0.48 | 1.76 | -2.67 | -1.74 | -2.67 | -1.93 | Download |
| 43 | Ti1P1C1N2-opp | -7.80 | -1.48 | 0.44 | 1.86 | -2.80 | -1.43 | -2.59 | -1.54 | Download |
| 44 | Ti1P1C1N2-hex | -6.37 | -1.39 | 0.51 | 1.86 | -3.42 | -2.23 | -3.29 | -2.37 | Download |
| 45 | Ti1P1C1N2-pen | -7.38 | -1.44 | 0.52 | 1.86 | -3.42 | -2.17 | -3.40 | -2.35 | Download |
| 46 | Ti1N1C1O2-opp | -5.97 | -1.37 | 0.34 | 2.19 | -4.82 | -2.93 | -4.47 | -2.97 | Download |
| 47 | Ti1N1C1O2-hex | -6.22 | -1.36 | 0.37 | 2.19 | -4.49 | -2.84 | -4.31 | -2.89 | Download |
| 48 | Ti1N1C1O2-pen | -5.83 | -1.31 | 0.45 | 2.19 | -4.62 | -2.92 | -4.50 | -2.99 | Download |
| 49 | Ti1O1N1C2-opp | -8.27 | -1.44 | 0.31 | 2.01 | -3.89 | -2.46 | -3.55 | -2.50 | Download |
| 50 | Ti1O1N1C2-hex | -6.79 | -1.47 | 0.32 | 2.01 | -3.69 | -2.48 | -3.59 | -2.55 | Download |
| 51 | Ti1O1N1C2-pen | -8.34 | -1.44 | 0.43 | 2.01 | -3.66 | -2.33 | 539.36 | -2.49 | Download |
| 52 | Ti1O1C1N2-opp | -7.33 | -1.40 | 0.34 | 2.11 | -4.35 | -2.81 | -4.26 | -2.83 | Download |
| 53 | Ti1O1C1N2-hex | -7.67 | -1.39 | 0.38 | 2.11 | -4.58 | -2.87 | -4.34 | -2.83 | Download |
| 54 | Ti1O1C1N2-pen | -7.31 | -1.41 | 0.41 | 2.11 | -4.17 | -2.78 | -4.21 | -2.81 | Download |
| 55 | Ti1N1C1B2-opp | -5.08 | -1.27 | 0.86 | 1.63 | — | — | — | — | Download |
| 56 | Ti1N1C1B2-hex | -8.63 | -1.39 | 0.35 | 1.63 | -3.38 | -2.13 | -3.18 | -2.21 | Download |
| 57 | Ti1N1C1B2-pen | -5.10 | -1.27 | 0.93 | 1.63 | — | — | — | — | Download |
| 58 | Ti1B1N1C2-opp | -7.12 | -1.38 | 0.74 | 1.73 | -3.76 | — | -3.54 | -2.41 | Download |
| 59 | Ti1B1N1C2-hex | -6.15 | -1.38 | 0.82 | 1.73 | -3.20 | -2.13 | -3.18 | -2.14 | Download |
| 60 | Ti1B1N1C2-pen | -7.15 | -1.37 | 0.77 | 1.73 | -3.69 | -2.39 | -3.57 | -2.37 | Download |
| 61 | Ti1B1C1N2-opp | -7.33 | -1.40 | 0.83 | 1.83 | -3.11 | -1.92 | -3.09 | -2.08 | Download |
| 62 | Ti1B1C1N2-hex | -6.79 | -1.40 | 0.46 | 1.83 | -3.86 | -2.43 | -3.75 | -2.58 | Download |
| 63 | Ti1B1C1N2-pen | -7.31 | -1.40 | 0.87 | 1.83 | -3.21 | -1.86 | -2.97 | -2.06 | Download |
| 64 | Ti1O3S1 | -2.53 | -1.15 | 0.59 | 2.27 | — | — | — | — | Download |
| 65 | Ti1O2S2-opp | -2.92 | -1.27 | 0.56 | 2.10 | — | — | — | — | Download |
| 66 | Ti1O2S2-hex | -2.29 | -1.13 | 0.41 | 2.10 | — | — | — | — | Download |
| 67 | Ti1O2S2-pen | -2.82 | -1.13 | 0.46 | 2.10 | — | — | — | — | Download |
| 68 | Ti1O1S3 | -1.88 | -1.09 | 0.73 | 1.93 | — | — | — | — | Download |
| 69 | Ti1O3P1 | -3.51 | -1.21 | 0.57 | 2.19 | — | — | — | — | Download |
| 70 | Ti1O2P2-opp | -4.04 | -1.28 | 0.25 | 1.94 | — | — | — | — | Download |
| 71 | Ti1O2P2-hex | -3.56 | -1.15 | 0.69 | 1.94 | — | — | — | — | Download |
| 72 | Ti1O2P2-pen | -4.19 | -1.20 | 0.57 | 1.94 | — | — | — | — | Download |
| 73 | Ti1O1P3 | -4.91 | -1.19 | 0.74 | 1.69 | — | — | — | — | Download |
| 74 | Ti1O3B1 | -3.53 | -1.13 | 0.64 | 2.16 | — | — | — | — | Download |
| 75 | Ti1O2B3-opp | -5.23 | -1.15 | 0.68 | 1.88 | — | — | — | — | Download |
| 76 | Ti1O2B2-hex | -3.58 | -1.29 | 0.32 | 1.88 | — | — | — | — | Download |
| 77 | Ti1O2B2-pen | -4.85 | -1.18 | 0.32 | 1.88 | — | — | — | — | Download |
| 78 | Ti1O1B3 | -4.94 | -1.22 | 0.60 | 1.60 | — | — | — | — | Download |
| 79 | Ti1N1S3 | -4.33 | -1.28 | 0.27 | 1.85 | — | — | — | — | Download |
| 80 | Ti1N2S2-opp | -5.25 | -1.38 | 0.31 | 1.94 | — | — | — | — | Download |
| 81 | Ti1N2S2-hex | -5.81 | -1.21 | 0.76 | 1.94 | -4.41 | -2.77 | -4.33 | -2.82 | Download |
| 82 | Ti1N2S2-pen | -5.85 | -1.30 | 0.22 | 1.94 | -4.01 | -2.78 | -4.17 | -2.78 | Download |
| 83 | Ti1N3S1 | -6.90 | -1.42 | 0.41 | 2.03 | -3.75 | -2.32 | -3.80 | -2.31 | Download |
| 84 | Ti1N1P3 | -5.88 | -1.29 | 0.40 | 1.61 | -3.14 | -2.23 | -3.19 | -2.42 | Download |
| 85 | Ti1N2P2-opp | -6.62 | -1.44 | 0.27 | 1.78 | -3.23 | -2.13 | -3.24 | -2.30 | Download |
| 86 | Ti1N2P2-hex | -5.33 | -1.28 | 0.63 | 1.78 | — | — | — | — | Download |
| 87 | Ti1N2P2-pen | -6.53 | -1.36 | 0.24 | 1.78 | -3.47 | -2.30 | -3.49 | -2.47 | Download |
| 88 | Ti1N3P1 | -7.08 | -1.46 | 0.35 | 1.95 | -3.40 | -1.96 | -2.89 | -1.65 | Download |
| 89 | Ti1N1O3 | -3.67 | -1.25 | 0.36 | 2.36 | — | — | — | — | Download |
| 90 | Ti1N2O2-opp | -5.02 | -1.31 | 0.54 | 2.28 | — | — | — | — | Download |
| 91 | Ti1N2O2-hex | -5.58 | -1.29 | 0.54 | 2.28 | -4.68 | -3.03 | -4.63 | -3.01 | Download |
| 92 | Ti1N2O2-pen | -4.94 | -1.36 | 0.09 | 2.28 | — | — | — | — | Download |
| 93 | Ti1N3O1 | -6.86 | -1.41 | 0.33 | 2.20 | -4.58 | -2.87 | -4.43 | -2.87 | Download |
| 94 | Ti1N1B3 | -5.78 | -1.29 | 0.65 | 1.52 | -3.11 | -1.80 | -3.05 | -2.22 | Download |
| 95 | Ti1N2B2-opp | -5.33 | -1.27 | 0.98 | 1.72 | — | — | — | — | Download |
| 96 | Ti1N2B2-hex | -8.12 | -1.37 | 0.43 | 1.72 | -3.84 | -2.52 | -3.93 | -2.55 | Download |
| 97 | Ti1N2B2-pen | -5.59 | -1.28 | 1.15 | 1.72 | -3.07 | -2.03 | -2.96 | -2.23 | Download |
| 98 | Ti1N3B1 | -6.97 | -1.41 | 0.52 | 1.92 | -3.29 | -1.95 | -3.21 | -2.12 | Download |
| 99 | Ti1S4 | -4.15 | -1.04 | 0.63 | 1.76 | — | — | — | — | Download |
| 100 | Ti1S3C1 | -5.07 | -1.19 | 0.47 | 1.75 | — | — | — | — | Download |