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An ONIOM and DFT study of water adsorption on rutile TiO 2 (110) cluster
Author(s) -
Erdogan Rezan,
Fellah Mehmet Ferdi,
Onal Isik
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22400
Subject(s) - oniom , rutile , adsorption , density functional theory , chemistry , cluster (spacecraft) , molecule , computational chemistry , organic chemistry , computer science , programming language
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 TiO 2 (110) surface represented by partially relaxed Ti 25 O 37 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 TiO 2 (110) surface compare well with the values reported in the literature. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
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