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

Erdogan R., Fellah M. F., ÖNAL I.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, vol.111, no.1, pp.174-181, 2011 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 111 Issue: 1
  • Publication Date: 2011
  • Doi Number: 10.1002/qua.22400
  • Journal Name: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.174-181
  • Keywords: DFT, ONIOM, rutile, water adsorption, 1ST-PRINCIPLES CALCULATIONS, MOLECULAR ADSORPTION, AB-INITIO, TIO2(110), SURFACE, H2O, EXCHANGE, DENSITY, CHEMISORPTION, DIFFRACTION
  • Middle East Technical University Affiliated: Yes

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. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 111: 174-181, 2011