Chem. J. Chinese Universities ›› 2022, Vol. 43 ›› Issue (2): 20210640.doi: 10.7503/cjcu20210640
• Physical Chemistry • Previous Articles Next Articles
ZHOU Ying, HE Peinan, FENG Haisong, ZHANG Xin()
Received:
2021-09-06
Online:
2022-02-10
Published:
2021-11-11
Contact:
ZHANG Xin
E-mail:zhangxin@mail.buct.edu.cn
Supported by:
CLC Number:
TrendMD:
ZHOU Ying, HE Peinan, FENG Haisong, ZHANG Xin. Optimal Distribution of Active Sites of CO2 Reduction Reaction Catalyzed by Diatomic Site M-N-C[J]. Chem. J. Chinese Universities, 2022, 43(2): 20210640.
Fig.1 Structures of catalysts of NiFe?N?C catalysts(A―I) and M?N?C(M=Ni or Fe) catalysts(J)(A) Model 1; (B) model 2; (C) model 3; (D) model 4; (E) model 5; (F) model 6; (G) model 7; (H) model 8; (I) model 9.
Catalyst | Bader charge/C | Valence | ||
---|---|---|---|---|
Ni | Fe | Ni | Fe | |
Ni?N?C | 9.16 | ― | 0.85 | ― |
Fe?N?C | ― | 6.88 | ― | 1.12 |
Model 1 | 9.45 | 7.10 | 0.55 | 0.90 |
Model 2 | 9.42 | 7.07 | 0.58 | 0.93 |
Model 3 | 9.15 | 6.89 | 0.85 | 1.11 |
Model 4 | 9.14 | 6.94 | 0.86 | 1.06 |
Model 5 | 9.20 | 6.94 | 0.80 | 1.06 |
Model 6 | 9.19 | 6.90 | 0.81 | 1.10 |
Model 7 | 9.13 | 6.92 | 0.87 | 1.08 |
Model 8 | 9.23 | 6.95 | 0.77 | 1.05 |
Model 9 | 9.18 | 6.93 | 0.82 | 1.07 |
Table 1 Bader charge and valence data of metal atoms in catalysts
Catalyst | Bader charge/C | Valence | ||
---|---|---|---|---|
Ni | Fe | Ni | Fe | |
Ni?N?C | 9.16 | ― | 0.85 | ― |
Fe?N?C | ― | 6.88 | ― | 1.12 |
Model 1 | 9.45 | 7.10 | 0.55 | 0.90 |
Model 2 | 9.42 | 7.07 | 0.58 | 0.93 |
Model 3 | 9.15 | 6.89 | 0.85 | 1.11 |
Model 4 | 9.14 | 6.94 | 0.86 | 1.06 |
Model 5 | 9.20 | 6.94 | 0.80 | 1.06 |
Model 6 | 9.19 | 6.90 | 0.81 | 1.10 |
Model 7 | 9.13 | 6.92 | 0.87 | 1.08 |
Model 8 | 9.23 | 6.95 | 0.77 | 1.05 |
Model 9 | 9.18 | 6.93 | 0.82 | 1.07 |
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