title: Quantum molecular dynamics study of water on TiO2(110) surface.
abstract: The adsorption of water on perfect TiO(2)(110) surface is studied by quantum molecular dynamics simulation adopting a periodic model formed by five water molecules on a (5 x 1) surface unit cell of a five layer slab of TiO(2). 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 H(2)O/TiO(2)(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 (approximately 20%) also on a perfect TiO(2) surface.
authors: Institute of Chemical Physical Processes, CNR, via Moruzzi 1, 56124 Pisa, Italy.
authors: Wenhua
authors: W
authors: Zhang
authors: Jinlong
authors: J
authors: Yang
authors: Yi
authors: Y
authors: Luo
authors: Susanna
authors: S
authors: Monti
authors: Vincenzo
authors: V
authors: Carravetta
mesh_terms: D000327:Adsorption; D017665:Hydroxyl Radical / Q000737:chemistry; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D013057:Spectrum Analysis; D013499:Surface Properties; D014025:Titanium / Q000737:chemistry*; D014867:Water / Q000737:chemistry*; D014965:X-Rays
chemical_list: D014867:Water; C009495:titanium dioxide; D017665:Hydroxyl Radical; D014025:Titanium