Journal
CHEMICAL PHYSICS LETTERS
Volume 662, Issue -, Pages 97-101Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2016.09.014
Keywords
DFF; TiO2; Water adsorption; Vibrational mode's analysis; Infrared spectra
Funding
- Grant of the Government of the Russian Federation [14.Z50.31.0016]
- St. Petersburg State University grant [11.50.1063.2014]
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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.
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