Quantum molecular dynamics study of water on TiO2(110) surface (Articolo in rivista)

Type
Label
  • Quantum molecular dynamics study of water on TiO2(110) surface (Articolo in rivista) (literal)
Anno
  • 2008-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1063/1.2955452 (literal)
Alternative label
  • Zhang W., Yang J., Luo Y., Monti S., Carravetta V. (2008)
    Quantum molecular dynamics study of water on TiO2(110) surface
    in The Journal of chemical physics
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Zhang W., Yang J., Luo Y., Monti S., Carravetta V. (literal)
Pagina inizio
  • 064703 (literal)
Pagina fine
  • 064708 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 129 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 6 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Institute of Chemical Physical Processes, CNR-IPCF, via Moruzzi 1, 56124 Pisa, Italy Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, S-10691 Stockholm, Sweden Hefei National Laboratory for Physical Science at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, People’s Republic of China (literal)
Titolo
  • Quantum molecular dynamics study of water on TiO2(110) surface (literal)
Abstract
  • The adsorption of water on perfect TiO2(110) surface is studied by quantum molecular dynamics simulation adopting a periodic model formed by five water molecules on a (5x1) surface unit cell of a five layer slab of TiO2. The total simulation time is 3.2 ps. At about 1.3 ps, one water molecule dissociates with the help of other adsorbed waters and surface bridging oxygens. During the remaining 1.9 ps, the waters and OH groups vibrate, but no more dissociation or recombination is observed. By comparing recent experimental O1s photoemission (x-ray photoelectron spectroscopy) spectra of H2O/TiO2(110) to the computed spectrum of the adsorbate in the configurations supplied by the molecular dynamics simulation, the observed peaks can be attributed to different oxygen species. The proposed assignment of the main spectral features supports the occurrence of partial water dissociation (about 20%)also on a perfect TiO2 surface. (literal)
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