We present DFT study on vibrational spectrum of water layer on a surface of TiO2 which is modeled via Ti8O16 nanocluster. In contrast to v(2) mode's frequency of liquid water (1645 cm(-1)) for the water layer theory predicts considerably lower v2 frequency (1570 cm(-1)) which matches experimentally observed shoulder in IR spectrum (1560 cm(-1)). We demonstrate that the calculated v(2) frequencies depend linearly on a distance between adsorbed water molecules and a surface of Ti8O16 nanoclusterl We also show that hydrogen bonding strongly affects v(1) vibrational frequencies but leaves v(2) and v(3) ones almost intact. (C) 2016 Elsevier B.V. All rights reserved.

Original languageEnglish
Pages (from-to)97-101
Number of pages5
JournalChemical Physics Letters
Volume662
DOIs
StatePublished - 1 Oct 2016

    Research areas

  • DFF, TiO2, Water adsorption, Vibrational mode's analysis, Infrared spectra, DENSITY-FUNCTIONAL THEORY, TITANIUM-DIOXIDE, POPULATION ANALYSIS, CARBON-MONOXIDE, BASIS-SETS, SPECTROSCOPY, NANOCLUSTER, DFT, ADSORPTION, MOLECULES

ID: 7643790