Catalytic Reaction Mechanism of NO–CO on the ZrO2 (110) and (111) Surfaces
Abstract
:1. Introduction
2. Results and Discussion
2.1. CO and NO Adsorption on ZrO2 (110) Surface
2.2. Reaction Mechanism of NO Reduction with CO on ZrO2 (110) Surface
2.2.1. Path 1
2.2.2. Path 2
2.2.3. N2O formation.
2.3. CO and NO Adsorption on ZrO2 (111) Surface
2.4. Reaction Mechanism of NO Reduction with CO on ZrO2 (111) Surface
2.4.1. Path 1’
2.4.2. Path 2′
2.4.3. Mechanism involving N2O
3. Materials and Methods
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Conflicts of Interest
References
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Gas Molecule | Adsorption Site | Eads (eV) | Figure | |
---|---|---|---|---|
CO | C-end | ZrT | −0.676 | 1(c) |
OT | −0.675 | - | ||
Ob | −0.227 | - | ||
O-end | ZrT | −0.359 | 1(d) | |
OT | −0.257 | - | ||
Ob | −0.231 | - | ||
NO | N-end | ZrT | −0.788 | 1(e) |
OT | −0.776 | - | ||
Ob | −0.253 | - | ||
O-end | ZrT | −0.575 | 1(f) | |
OT | −0.290 | - | ||
Ob | −0.047 | - |
Gas Molecule | Adsorption site | Eads (eV) | Figure | |
---|---|---|---|---|
CO | C-end | ZrT | −0.410 | 5(c) |
OT | −0.129 | - | ||
OH | −0.160 | - | ||
O-end | ZrT | −0.162 | 5(d) | |
OT | −0.133 | - | ||
OH | −0.154 | - | ||
NO | N-end | ZrT | −0.041 | 5(e) |
OT | 0.078 | - | ||
OH | 0.046 | - | ||
O-end | ZrT | 0.054 | 5(f) | |
OT | 0.076 | - | ||
OH | 0.055 | - |
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Cao, X.; Zhang, C.; Wang, Z.; Sun, X. Catalytic Reaction Mechanism of NO–CO on the ZrO2 (110) and (111) Surfaces. Int. J. Mol. Sci. 2019, 20, 6129. https://doi.org/10.3390/ijms20246129
Cao X, Zhang C, Wang Z, Sun X. Catalytic Reaction Mechanism of NO–CO on the ZrO2 (110) and (111) Surfaces. International Journal of Molecular Sciences. 2019; 20(24):6129. https://doi.org/10.3390/ijms20246129
Chicago/Turabian StyleCao, Xuesong, Chenxi Zhang, Zehua Wang, and Xiaomin Sun. 2019. "Catalytic Reaction Mechanism of NO–CO on the ZrO2 (110) and (111) Surfaces" International Journal of Molecular Sciences 20, no. 24: 6129. https://doi.org/10.3390/ijms20246129