An ONIOM and DFT Study of Water Adsorption on Rutile TiO2 (110) Cluster

Date

2011-01-01

Author

Erdogan, Rezan
Fellah, Mehmet Ferdi
Önal, Işık

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Density functional theory (DFT) calculations performed at ONIOM DFT B3LYP/6-31G**-MD/UFF level are employed to study molecular and dissociative water adsorption on rutile TiO2 (110) surface represented by partially relaxed Ti25O37 ONIOM cluster. DFT calculations indicate that dissociative water adsorption is not favorable because of high activation barrier (23.2 kcal/mol). The adsorption energy and vibration frequency of both molecularly and dissociatively adsorbed water molecule on rutile TiO2 (110) surface compare well with the values reported in the literature. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 111: 174-181, 2011

Subject Keywords

DFT, ONIOM, Rutile, Water adsorption

URI

https://hdl.handle.net/11511/32225

Journal

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

DOI

https://doi.org/10.1002/qua.22400

Collections

Graduate School of Natural and Applied Sciences, Article

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Citation Formats

R. Erdogan, M. F. Fellah, and I. Önal, “An ONIOM and DFT Study of Water Adsorption on Rutile TiO2 (110) Cluster,” INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, pp. 174–181, 2011, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/32225.