Mechanism of Mercury Adsorption and Oxidation by Oxygen over the CeO2 (111) Surface: A DFT Study
Abstract
:1. Introduction
2. Computational Details
2.1. Catalyst Models
2.2. Computational Method
3. Results and Discussion
3.1. Adsorption of Hg0 on the CeO2 (111) Surface
3.2. Adsorption of HgO on the CeO2 (111) Surface
3.3. Hg0 Oxidation Mechanism on the CeO2 (111) Surface
4. Conclusions
Acknowledgments
Author Contributions
Conflicts of Interest
References
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Configurations | Eads (kJ/mol) | RX-Hg (Å) * | QHg (e) |
---|---|---|---|
1A | −5.71 | 3.700 | 0.012 |
1B | −1.54 | 3.417 | 0.008 |
1C | −5.30 | 3.616/3.604 | 0.009 |
1D | −5.25 | 4.360 | 0.011 |
Configurations | Eads (kJ/mol) | RX-Hg (Å) * | RO-Hg (Å) | RX-O (Å) |
---|---|---|---|---|
2A | −69.90 | - | 2.145 | 2.153 |
2B | −101.99 | 2.114 | 2.277 | 2.400 |
2C | −163.81 | 2.077 | 1.945 | - |
2D | −198.37 | - | 3.354 | 1.415 |
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Zhao, L.; Wu, Y.; Han, J.; Lu, Q.; Yang, Y.; Zhang, L. Mechanism of Mercury Adsorption and Oxidation by Oxygen over the CeO2 (111) Surface: A DFT Study. Materials 2018, 11, 485. https://doi.org/10.3390/ma11040485
Zhao L, Wu Y, Han J, Lu Q, Yang Y, Zhang L. Mechanism of Mercury Adsorption and Oxidation by Oxygen over the CeO2 (111) Surface: A DFT Study. Materials. 2018; 11(4):485. https://doi.org/10.3390/ma11040485
Chicago/Turabian StyleZhao, Li, Yangwen Wu, Jian Han, Qiang Lu, Yongping Yang, and Laibao Zhang. 2018. "Mechanism of Mercury Adsorption and Oxidation by Oxygen over the CeO2 (111) Surface: A DFT Study" Materials 11, no. 4: 485. https://doi.org/10.3390/ma11040485