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Reactivity of Anatase TiO2 Nanoparticles: The Role of the Minority (001) Surface
Abstract
Methanol adsorption on clean and hydrated anatase TiO(2)(001)-1 x 1 is studied using density functional theory calculations and first principles molecular dynamics simulations. It is found that (i) dissociative adsorption is favored on clean TiO(2)(001) at both low and high methanol coverages; (ii) on the partially hydrated surface, methanol dissociation is not affected by the coadsorbed water and can still occur very easily; (iii) the dissociative adsorption energy of methanol is always larger than that of water under similar conditions. This implies that water replacement by methanol is energetically favored, in agreement with recent experimental observations on colloidal anatase nanoparticles.
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Cites
Photocatalysis on TiO2 Surfaces: Principles, Mechanisms, and Selected Results
Linsebigler, A. L., Lu, G., & Yates, J. T. (1995) · Chemical Reviews · doi:10.1021/cr00035a013 · Cited by 11,575
Cited by
One‐dimensional TiO2 Nanotube Photocatalysts for Solar Water Splitting
Ge, M., Li, Q., Cao, C., Huang, J., Li, S., Zhang, S., Chen, Z., Zhang, K., Al‐Deyab, S. S., & Lai, Y. (2017) · Advanced Science · doi:10.1002/advs.201600152 · Cited by 555
Kapilashrami, M., Zhang, Y., Liu, Y.-S., Hagfeldt, A., & Guo, J. (2014) · Chemical Reviews · doi:10.1021/cr5000893 · Cited by 508
Tan, H. L., Amal, R., & Ng, Y. H. (2017) · Journal of Materials Chemistry A · doi:10.1039/c7ta04441k · Cited by 459
Li, B., Zhao, Z., Zhou, Q., Meng, B., Meng, X., & Qiu, J. (2014) · Chemistry – A European Journal · doi:10.1002/chem.201402664 · Cited by 95
Metadata
- Authors
- Gong, X.-Q., & Selloni, A.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 2005-10-01
- Volume
- 109
- Issue
- 42
- Pages
- 19560-19562
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W1972370403
- Cited by
- 613
- References
- 1
- FWCI
- 4.43
- Type
- journal article
- Language
- en
- Open access
- closed
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- Gong, X.-Q., & Selloni, A. (2005). Reactivity of Anatase TiO2 Nanoparticles: The Role of the Minority (001) Surface. The Journal of Physical Chemistry B. https://doi.org/10.1021/jp055311g
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