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 | Zn1O1C1S2-opp | -0.36 | -0.92 | -7.44 | 9.50 | — | — | — | — | Download |
2 | Zn1O1C1S2-hex | -0.96 | -0.90 | -7.50 | 9.50 | — | — | — | — | Download |
3 | Zn1O1C1S2-pen | -0.94 | -0.91 | -7.49 | 9.50 | — | — | — | — | Download |
4 | Zn1S1O1C2-opp | -2.22 | -0.88 | -6.31 | 9.47 | — | -0.13 | -1.87 | -0.19 | Download |
5 | Zn1S1O1C2-hex | -1.16 | -0.83 | -6.50 | 9.47 | -0.41 | -0.60 | -0.11 | -0.85 | Download |
6 | Zn1S1O1C2-pen | -2.09 | -0.88 | -6.42 | 9.47 | — | -0.01 | -0.68 | — | Download |
7 | Zn1S1C1O2-opp | -1.14 | -0.96 | -7.58 | 10.36 | -0.80 | -0.88 | -1.22 | -0.78 | Download |
8 | Zn1S1C1O2-hex | -0.20 | -1.00 | -7.65 | 10.36 | — | — | — | — | Download |
9 | Zn1S1C1O2-pen | -1.06 | -0.99 | -7.53 | 10.36 | — | — | — | — | Download |
10 | Zn1O1C1P2-opp | 0.15 | -0.77 | -6.71 | 8.72 | — | — | — | — | Download |
11 | Zn1O1C1P2-hex | -0.77 | -0.77 | -7.08 | 8.72 | — | — | — | — | Download |
12 | Zn1O1C1P2-pen | -0.14 | -0.72 | -6.66 | 8.72 | — | — | — | — | Download |
13 | Zn1P1O1C2-opp | -1.22 | -0.84 | -6.73 | 9.08 | — | -0.11 | -1.99 | — | Download |
14 | Zn1P1O1C2-hex | -1.47 | -0.77 | -6.45 | 9.08 | — | -0.59 | -5.52 | -0.82 | Download |
15 | Zn1P1O1C2-pen | -0.76 | -0.85 | -6.76 | 9.08 | — | — | — | — | Download |
16 | Zn1P1C1O2-opp | -1.78 | -0.82 | -6.85 | 9.97 | — | -0.58 | -1.74 | -0.44 | Download |
17 | Zn1P1C1O2-hex | 0.98 | -0.87 | -6.82 | 9.97 | — | — | — | — | Download |
18 | Zn1P1C1O2-pen | -1.03 | -0.87 | -7.10 | 9.97 | — | — | — | — | Download |
19 | Zn1O1C1B2-opp | -0.79 | -0.40 | -6.91 | 8.42 | — | — | — | — | Download |
20 | Zn1O1C1B2-hex | -2.19 | -0.64 | -7.01 | 8.42 | — | -0.58 | 0.26 | -0.69 | Download |
21 | Zn1O1C1B2-pen | -0.76 | -0.51 | -7.07 | 8.42 | — | — | — | — | Download |
22 | Zn1B1O1C2-opp | -1.70 | -0.76 | -7.45 | 8.93 | — | -0.55 | -0.96 | -0.62 | Download |
23 | Zn1B1O1C2-hex | -1.39 | -0.67 | -6.53 | 8.93 | — | -0.73 | -3.85 | -0.99 | Download |
24 | Zn1B1O1C2-pen | -1.28 | -0.71 | -6.90 | 8.93 | — | -0.89 | -2.84 | -0.96 | Download |
25 | Zn1B1C1O2-opp | -2.10 | -0.62 | -6.11 | 9.82 | — | -0.19 | -3.92 | -0.60 | Download |
26 | Zn1B1C1O2-hex | -0.18 | -0.20 | -6.36 | 9.82 | — | — | — | — | Download |
27 | Zn1B1C1O2-pen | -1.34 | -0.61 | -6.72 | 9.82 | -1.16 | — | -4.03 | -1.21 | Download |
28 | Zn1N1C1S2-opp | -1.10 | -0.93 | -6.90 | 9.10 | — | — | — | — | Download |
29 | Zn1N1C1S2-hex | -1.93 | -0.92 | -6.74 | 9.10 | — | -0.20 | 0.14 | -0.55 | Download |
30 | Zn1N1C1S2-pen | -1.19 | -0.89 | -7.28 | 9.10 | — | -0.22 | — | -0.51 | Download |
31 | Zn1S1N1C2-opp | -2.72 | -0.90 | -6.04 | 9.07 | — | -0.03 | — | -0.04 | Download |
32 | Zn1S1N1C2-hex | -1.85 | -0.94 | -6.88 | 9.07 | — | -0.19 | 0.33 | -0.41 | Download |
33 | Zn1S1N1C2-pen | -2.28 | -0.96 | -6.67 | 9.07 | — | -0.07 | — | -1.03 | Download |
34 | Zn1S1C1N2-opp | -2.44 | -0.98 | -6.40 | 9.56 | — | -0.13 | 0.49 | -0.31 | Download |
35 | Zn1S1C1N2-hex | -2.38 | -1.00 | -6.29 | 9.56 | — | -0.02 | — | — | Download |
36 | Zn1S1C1N2-pen | -2.54 | -1.00 | -6.39 | 9.56 | — | -0.21 | 0.76 | -0.32 | Download |
37 | Zn1N1C1P2-opp | -0.39 | -0.79 | -7.01 | 8.32 | — | — | — | — | Download |
38 | Zn1N1C1P2-hex | -1.70 | -0.77 | -6.81 | 8.32 | — | — | — | — | Download |
39 | Zn1N1C1P2-pen | -0.44 | -0.82 | -6.84 | 8.32 | — | — | — | — | Download |
40 | Zn1P1N1C2-opp | -2.39 | -0.85 | -6.73 | 8.68 | — | -0.01 | — | — | Download |
41 | Zn1P1N1C2-hex | -1.95 | -0.86 | -6.92 | 8.68 | — | -0.04 | -1.65 | -0.29 | Download |
42 | Zn1P1N1C2-pen | -1.92 | -0.88 | -7.11 | 8.68 | — | -0.04 | — | — | Download |
43 | Zn1P1C1N2-opp | -2.17 | -0.90 | -6.31 | 9.17 | — | -0.09 | -1.71 | -0.25 | Download |
44 | Zn1P1C1N2-hex | -1.42 | -0.96 | -7.10 | 9.17 | — | -0.09 | -2.06 | -0.21 | Download |
45 | Zn1P1C1N2-pen | -2.33 | -0.94 | -6.80 | 9.17 | — | -0.12 | -2.09 | -0.23 | Download |
46 | Zn1N1C1O2-opp | -1.83 | -1.06 | -7.03 | 10.82 | — | -0.70 | 0.01 | -0.75 | Download |
47 | Zn1N1C1O2-hex | -1.35 | -1.02 | -6.94 | 10.82 | — | -1.02 | -0.50 | -1.09 | Download |
48 | Zn1N1C1O2-pen | -1.35 | -1.05 | -7.37 | 10.82 | — | -1.18 | -0.57 | -1.24 | Download |
49 | Zn1O1N1C2-opp | -3.41 | -0.92 | -5.91 | 9.93 | — | -0.16 | 1.07 | -0.40 | Download |
50 | Zn1O1N1C2-hex | -1.35 | -1.01 | -7.20 | 9.93 | -0.39 | -0.61 | 0.12 | -0.70 | Download |
51 | Zn1O1N1C2-pen | -2.87 | -1.01 | -6.75 | 9.93 | — | -0.64 | 0.42 | -0.79 | Download |
52 | Zn1O1C1N2-opp | -2.35 | -1.06 | -6.35 | 10.42 | — | -0.58 | 0.30 | -0.66 | Download |
53 | Zn1O1C1N2-hex | -3.14 | -1.05 | -6.10 | 10.42 | — | -0.13 | 0.71 | -0.46 | Download |
54 | Zn1O1C1N2-pen | -2.57 | -1.02 | -6.27 | 10.42 | — | -0.41 | 0.50 | -0.51 | Download |
55 | Zn1N1C1B2-opp | -0.63 | -0.42 | -6.34 | 8.02 | — | — | — | — | Download |
56 | Zn1N1C1B2-hex | -3.93 | -0.66 | -6.27 | 8.02 | — | -0.17 | — | -0.48 | Download |
57 | Zn1N1C1B2-pen | -1.14 | -0.54 | -6.82 | 8.02 | — | -0.05 | — | -1.60 | Download |
58 | Zn1B1N1C2-opp | -3.02 | -0.77 | -7.06 | 8.53 | — | -0.05 | 1.16 | -0.27 | Download |
59 | Zn1B1N1C2-hex | -1.83 | -0.79 | -7.33 | 8.53 | — | -0.09 | -2.80 | -1.31 | Download |
60 | Zn1B1N1C2-pen | -2.69 | -0.80 | -7.12 | 8.53 | — | -0.15 | -1.92 | -0.43 | Download |
61 | Zn1B1C1N2-opp | -1.94 | -0.81 | -6.38 | 9.02 | — | -1.80 | -3.66 | -1.78 | Download |
62 | Zn1B1C1N2-hex | -2.40 | -0.84 | -7.66 | 9.02 | -0.63 | -0.62 | 0.32 | -0.62 | Download |
63 | Zn1B1C1N2-pen | -2.45 | -0.82 | -7.65 | 9.02 | — | -0.35 | -2.89 | -0.42 | Download |
64 | Zn1O3S1 | -0.15 | -0.06 | -6.02 | 11.25 | — | — | — | — | Download |
65 | Zn1O2S2-opp | 1.73 | -0.06 | -5.99 | 10.39 | — | — | — | — | Download |
66 | Zn1O2S2-hex | - | -1.04 | -9.06 | 10.39 | — | — | — | — | Download |
67 | Zn1O2S2-pen | 1.86 | -1.10 | -8.81 | 10.39 | — | — | — | — | Download |
68 | Zn1O1S3 | 1.91 | -0.94 | -8.70 | 9.53 | — | — | — | — | Download |
69 | Zn1O3P1 | 0.73 | -0.06 | -6.02 | 10.86 | — | — | — | — | Download |
70 | Zn1O2P2-opp | -0.09 | -1.04 | -9.06 | 9.61 | — | — | — | — | Download |
71 | Zn1O2P2-hex | 1.38 | -0.06 | -5.99 | 9.61 | — | — | — | — | Download |
72 | Zn1O2P2-pen | -0.05 | -1.02 | -8.81 | 9.61 | — | — | — | — | Download |
73 | Zn1O1P3 | -0.04 | -0.94 | -8.70 | 8.36 | — | — | — | — | Download |
74 | Zn1O3B1 | -0.33 | -0.42 | -6.60 | 10.71 | — | — | — | — | Download |
75 | Zn1O2B2-opp | -1.37 | -0.41 | -6.40 | 9.31 | -0.75 | -0.27 | -0.01 | -0.81 | Download |
76 | Zn1O2B2-hex | -0.47 | -0.26 | -6.36 | 9.31 | — | — | — | — | Download |
77 | Zn1O2B2-pen | -1.45 | -0.36 | -7.29 | 9.31 | -1.12 | — | -0.39 | -1.12 | Download |
78 | Zn1O1B3 | -1.04 | -0.24 | -7.11 | 7.91 | — | — | — | — | Download |
79 | Zn1N1S3 | 0.39 | -1.12 | -7.07 | 9.13 | — | — | — | — | Download |
80 | Zn1N2S2-opp | -0.42 | -1.05 | -7.36 | 9.59 | — | — | — | — | Download |
81 | Zn1N2S2-hex | -1.31 | -1.06 | -7.32 | 9.59 | — | -0.26 | 0.14 | -0.63 | Download |
82 | Zn1N2S2-pen | -1.04 | -1.06 | -7.61 | 9.59 | — | — | — | — | Download |
83 | Zn1N3S1 | -1.99 | -0.94 | -7.98 | 10.05 | — | -0.53 | 0.52 | -0.51 | Download |
84 | Zn1N1P3 | -0.39 | -0.74 | -7.06 | 7.96 | — | — | — | — | Download |
85 | Zn1N2P2-opp | -0.86 | -0.78 | -6.42 | 8.81 | — | — | — | — | Download |
86 | Zn1N2P2-hex | -0.61 | -0.91 | -7.31 | 8.81 | — | — | — | — | Download |
87 | Zn1N2P2-pen | -1.18 | -0.90 | -6.81 | 8.81 | — | — | — | -0.26 | Download |
88 | Zn1N3P1 | -1.82 | -0.74 | -6.51 | 9.66 | — | -0.23 | -2.43 | -0.36 | Download |
89 | Zn1N1O3 | 1.22 | -1.29 | -8.54 | 11.71 | — | — | — | — | Download |
90 | Zn1N2O2-opp | -0.56 | -1.23 | -7.65 | 11.31 | — | — | — | — | Download |
91 | Zn1N2O2-hex | -0.87 | -1.21 | -7.56 | 11.31 | — | — | — | — | Download |
92 | Zn1N2O2-pen | -0.14 | -1.22 | -7.78 | 11.31 | — | — | — | — | Download |
93 | Zn1N3O1 | -2.15 | -1.18 | -7.10 | 10.91 | -0.76 | -0.76 | 0.14 | -0.81 | Download |
94 | Zn1N1B3 | -1.13 | -0.51 | -6.53 | 7.51 | -0.59 | -0.51 | -4.03 | -0.88 | Download |
95 | Zn1N2B2-opp | -0.73 | -0.38 | -6.76 | 8.51 | — | — | — | — | Download |
96 | Zn1N2B2-hex | -4.12 | -0.70 | -6.96 | 8.51 | — | -0.25 | 0.83 | -0.44 | Download |
97 | Zn1N2B2-pen | -1.70 | -0.58 | -7.23 | 8.51 | — | -0.08 | -2.54 | — | Download |
98 | Zn1N3B1 | -1.82 | -0.80 | -6.41 | 9.51 | — | -0.32 | -3.65 | -0.59 | Download |
99 | Zn1S4 | 1.34 | -0.91 | -8.82 | 8.67 | — | — | — | — | Download |
100 | Zn1S3C1 | -0.84 | -0.86 | -7.38 | 8.64 | — | — | — | — | Download |