Theoretical Study on Photocatalytic Reduction of CO2 on Anatase/Rutile Mixed-Phase TiO2
Abstract
:1. Introduction
2. Results and Discussion
2.1. Structural Modeling
2.2. Electronic Properties
2.3. Charge Migration Mechanism
2.4. CO2 Photoreduction Mechanism
3. Methods
3.1. Calculations of Band Edges
3.2. Computational Setup
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Adsorption Configuration | Ead,A | Ead,A/II | |
---|---|---|---|
L1 | tilted linear | −0.41 | −0.39 |
L2 | perpendicular linear | −0.02 | 0.21 |
B1 | bidentate carbonate | 0.34 | 0.72 |
B2 | bridged carbonate | 0.87 | 1.02 |
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Li, J.; Wei, S.; Dong, Y.; Zhang, Y.; Wang, L. Theoretical Study on Photocatalytic Reduction of CO2 on Anatase/Rutile Mixed-Phase TiO2. Molecules 2024, 29, 4105. https://doi.org/10.3390/molecules29174105
Li J, Wei S, Dong Y, Zhang Y, Wang L. Theoretical Study on Photocatalytic Reduction of CO2 on Anatase/Rutile Mixed-Phase TiO2. Molecules. 2024; 29(17):4105. https://doi.org/10.3390/molecules29174105
Chicago/Turabian StyleLi, Jieqiong, Shiyu Wei, Ying Dong, Yongya Zhang, and Li Wang. 2024. "Theoretical Study on Photocatalytic Reduction of CO2 on Anatase/Rutile Mixed-Phase TiO2" Molecules 29, no. 17: 4105. https://doi.org/10.3390/molecules29174105