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CO2 Capture by TiO2 Anatase Surfaces: A Combined DFT and FTIR Study
Open accessAbstract
In this work, by combining FTIR results with periodic DFT calculations, we highlight the role of different anatase surface sites in the CO 2 adsorption and in the subsequent reactions. It is shown that CO 2 is mainly adsorbed in linear form at the (101) surface, while the formation of a variety of surface carbonates is occurring at the (001) one. The role of coadsorbed water in the formation of surface bicarbonates is also investigated. All the structures identified by FTIR spectroscopy were modeled by DFT, and the adsorption geometries and the energy of formation for the surface species were carefully analyzed. For the most stable structures we also performed the calculation of the vibrational frequencies that were compared with the FTIR data.
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Cites
The surface science of titanium dioxide
Diebold, U. (2003) · Surface Science Reports · doi:10.1016/s0167-5729(02)00100-0 · Cited by 7,944
Lewis Acido-Basic Interactions between CO 2 and MgO Surface: DFT and DRIFT Approaches
Cornu, D., Guesmi, H., Krafft, J.-M., & Lauron-Pernot, H. (2012) · The Journal of Physical Chemistry C · doi:10.1021/jp211171t · Cited by 203
Cited by
Industrial carbon dioxide capture and utilization: state of the art and future challenges
Gao, W., Liang, S., Wang, R., Jiang, Q., Zhang, Y., Zheng, Q., Xie, B., Toe, C. Y., Zhu, X., Wang, J., et al. (2020) · Chemical Society Reviews · doi:10.1039/d0cs00025f · Cited by 1,388
Recent Advances in Heterogeneous Photocatalytic CO 2 Conversion to Solar Fuels
Li, K., Peng, B., & Peng, T. (2016) · ACS Catalysis · doi:10.1021/acscatal.6b02089 · Cited by 1,355
Theoretical Insights into Heterogeneous (Photo)electrochemical CO2Reduction
Xu, S., & Carter, E. A. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00481 · Cited by 652
Computational Methods in Heterogeneous Catalysis
Chen, B. W. J., Xu, L., & Mavrikakis, M. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.0c01060 · Cited by 447
Recent advances in understanding Li–CO2 electrochemistry
Liu, B., Sun, Y., Liu, L., Chen, J., Yang, B., Xu, S., & Yan, X. (2019) · Energy & Environmental Science · doi:10.1039/c8ee03417f · Cited by 317
Metadata
- Authors
- Mino, L., Spoto, G., & Ferrari, A. M.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2014-10-17
- Volume
- 118
- Issue
- 43
- Pages
- 25016-25026
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2314114141
- Cited by
- 282
- References
- 2
- FWCI
- 17.53
- Type
- journal article
- Language
- en
- Open access
- green
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