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, cilt.111, sa.1, ss.174-181, 2011 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 111 Sayı: 1
  • Basım Tarihi: 2011
  • Doi Numarası: 10.1002/qua.22400
  • Dergi Adı: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.174-181
  • Anahtar Kelimeler: DFT, ONIOM, rutile, water adsorption, 1ST-PRINCIPLES CALCULATIONS, MOLECULAR ADSORPTION, AB-INITIO, TIO2(110), SURFACE, H2O, EXCHANGE, DENSITY, CHEMISORPTION, DIFFRACTION
  • Orta Doğu Teknik Üniversitesi Adresli: Evet

Özet

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