Chem. J. Chinese Universities ›› 2019, Vol. 40 ›› Issue (10): 2121.doi: 10.7503/cjcu20190295
• Physical Chemistry • Previous Articles Next Articles
YANG Xiurong1,ZHANG Chi1,GAO Hongxu2,ZHAO Fengqi2,NIU Shiyao2,GUO Zhaoqi1,MA Haixia1,*()
Received:
2019-05-22
Online:
2019-10-08
Published:
2019-09-05
Contact:
MA Haixia
E-mail:mahx@nwu.edu.cn
Supported by:
CLC Number:
TrendMD:
YANG Xiurong,ZHANG Chi,GAO Hongxu,ZHAO Fengqi,NIU Shiyao,GUO Zhaoqi,MA Haixia. Density Functional Theory Study of NO, NO2 Adsorbed on ZnO(10
Parameter | Vasp GGA PBE[ | Vasp GGA PBE[ | SIESTA GGA[ | CASTEP GGA PBE[ | DMol3 Smearing | Exp.[ | |
---|---|---|---|---|---|---|---|
0.27 eV | 0.027 eV | ||||||
a/nm | 0.329 | 0.320 | 0.325 | 0.328 | 0.325 | 0.325 | 0.325 |
c/nm | 0.532 | 0.513 | 0.520 | 0.532 | 0.521 | 0.521 | 0.521 |
Eg/eV | 0.730 | 2.48 | | | 4.530 | 0.490 | 3.437 |
Parameter | Vasp GGA PBE[ | Vasp GGA PBE[ | SIESTA GGA[ | CASTEP GGA PBE[ | DMol3 Smearing | Exp.[ | |
---|---|---|---|---|---|---|---|
0.27 eV | 0.027 eV | ||||||
a/nm | 0.329 | 0.320 | 0.325 | 0.328 | 0.325 | 0.325 | 0.325 |
c/nm | 0.532 | 0.513 | 0.520 | 0.532 | 0.521 | 0.521 | 0.521 |
Eg/eV | 0.730 | 2.48 | | | 4.530 | 0.490 | 3.437 |
Adsorption side | QZnO/e | QN/e | QO/e | QNO/e | Eg/eV | Eads/eV |
---|---|---|---|---|---|---|
Zn top | 0.704 | 0.052 | -0.004 | 0.048 | -0.95 | -0.40 |
O top | -0.728 | 0.094 | 0.007 | 0.101 | -1 | -0.21 |
Adsorption side | QZnO/e | QN/e | QO/e | QNO/e | Eg/eV | Eads/eV |
---|---|---|---|---|---|---|
Zn top | 0.704 | 0.052 | -0.004 | 0.048 | -0.95 | -0.40 |
O top | -0.728 | 0.094 | 0.007 | 0.101 | -1 | -0.21 |
Configuration | Eads/eV | dads-ZnO/nm | Eg/eV | Configuration | Eads/eV | dads-ZnO/nm | Eg/eV | ||
---|---|---|---|---|---|---|---|---|---|
Top | -2.41 | 0.208 | 0.46 | -0.25 | Bridge | -1.98 | 0.210 | 0.65 | -0.32 |
Top | -2.08 | 0.210 | 0.33 | -0.27 | Bridge | -1.25 | 0.209 | 0.89 | -0.21 |
Configuration | Eads/eV | dads-ZnO/nm | Eg/eV | Configuration | Eads/eV | dads-ZnO/nm | Eg/eV | ||
---|---|---|---|---|---|---|---|---|---|
Top | -2.41 | 0.208 | 0.46 | -0.25 | Bridge | -1.98 | 0.210 | 0.65 | -0.32 |
Top | -2.08 | 0.210 | 0.33 | -0.27 | Bridge | -1.25 | 0.209 | 0.89 | -0.21 |
Species | d(O1—Zn surface)/nm | d(O1—N)/nm | d(O2—N)/nm | d(N—O surface)/nm | d(O2—O surface)/nm | ∠O—N—O/(°) |
---|---|---|---|---|---|---|
Reactant | 0.208 | 0.129 | 0.122 | 0.329 | 0.404 | 119.10 |
TS | 0.194 | 0.285 | 0.145 | 0.176 | 0.243 | 91.98 |
Product | 0.194 | 0.360 | 0.116 | 0.157 | 0.229 | 64.37 |
TS' | 0.195 | 0.293 | 0.115 | 0.169 | 0.236 | 100.55 |
Species | d(O1—Zn surface)/nm | d(O1—N)/nm | d(O2—N)/nm | d(N—O surface)/nm | d(O2—O surface)/nm | ∠O—N—O/(°) |
---|---|---|---|---|---|---|
Reactant | 0.208 | 0.129 | 0.122 | 0.329 | 0.404 | 119.10 |
TS | 0.194 | 0.285 | 0.145 | 0.176 | 0.243 | 91.98 |
Product | 0.194 | 0.360 | 0.116 | 0.157 | 0.229 | 64.37 |
TS' | 0.195 | 0.293 | 0.115 | 0.169 | 0.236 | 100.55 |
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