The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
A Theoretical Study of CO2 Anions on Anatase (101) Surface
Abstract
Binding configurations of CO 2 and CO 2 − on perfect and oxygen-deficient anatase (101) surfaces were explored using first-principles calculations on both cluster and periodic models. The solvent effect was taken into account via the polarizable continuum model. Analysis of molecular orbitals, charge, and spin density distributions was used to help identify the radical anion CO 2 − adsorbed on the surface. On defect-free surfaces, it is found to bind as a bridging bidentate configuration with both oxygens coordinating to the 5-fold Ti ions. Analysis of vibrational frequencies provides a specific signature of the CO 2 anion to distinguish it from other species in experiments. The reduction potential of adsorbed CO 2 on a (101) surface is lower by 0.24 V than the reduction potential of a CO 2 molecule, both in aqueous solution, due to the formation of hybridized orbitals, which facilitates charge transfer to CO 2 . The reduced (101) surface of TiO 2 is much more favorable for CO 2 binding with accompanying charge transfer to CO 2 .
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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
An Evaluation of Harmonic Vibrational Frequency Scale Factors
Merrick, J. P., Moran, D., & Radom, L. (2007) · The Journal of Physical Chemistry A · doi:10.1021/jp073974n · Cited by 2,735
Cited by
Kovačič, Ž., Likozar, B., & Huš, M. (2020) · ACS Catalysis · doi:10.1021/acscatal.0c02557 · Cited by 474
Impacts of the Catalyst Structures on CO2 Activation on Catalyst Surfaces
Etim, U. J., Zhang, C., & Zhong, Z. (2021) · Nanomaterials · doi:10.3390/nano11123265 · Cited by 175
Metadata
- Authors
- He, H., Zapol, P., & Curtiss, L. A.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2010-11-10
- Volume
- 114
- Issue
- 49
- Pages
- 21474-21481
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2039019163
- Cited by
- 175
- References
- 2
- FWCI
- 3.85
- Type
- journal article
- Language
- en
- Open access
- closed
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