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Papers by Rezan Erdogan
International Journal of Quantum Chemistry, 2011
ABSTRACT Density functional theory (DFT) calculations performed at ONIOM DFT B3LYP/6-31G**-MD/UFF... more ABSTRACT 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. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
International Journal of Quantum Chemistry, 2010
International Journal of Quantum Chemistry, 2011
ABSTRACT Density functional theory (DFT) calculations performed at ONIOM DFT B3LYP/6-31G**-MD/UFF... more ABSTRACT 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. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
International Journal of Quantum Chemistry, 2010
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Papers by Rezan Erdogan