单原子催化剂

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欢迎访问材料设计与理论计算团队单原子催化剂/钙钛矿光伏材料数据库!

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       计算软件:VASP5.4.4, 关键参数:ENCUT = 450.00 eV, EDIFF = 1E-05, EDIFFG = -0.02, K-points:2×2×1。(“—”表示催化剂结构不稳定或吸附结构不稳定)
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