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A Molecular Mechanism for the Water-Hydroxyl Balance during Wetting of TiO2

Amft, M. ; Walle, L. E. ; Ragazzon, D. ; Borg, A. ; Uvdal, Per LU ; Skorodumova, N. V. and Sandell, A. (2013) In Journal of Physical Chemistry C 117(33). p.17078-17083
Abstract
We show that the formation of the wetting layer and the experimentally observed continuous shift of the H2O-OH balance toward molecular water at increasing coverage on a TiO2(110) surface can be rationalized on a molecular level. The mechanism is based on the initial formation of stable hydroxyl pairs, a repulsive interaction between these pairs, and an attractive interaction with respect to water molecules. The experimental data are obtained by synchrotron radiation photoelectron spectroscopy and interpreted with the aid of density functional theory calculations and Monte Carlo simulations.
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author
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organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Physical Chemistry C
volume
117
issue
33
pages
17078 - 17083
publisher
The American Chemical Society (ACS)
external identifiers
  • wos:000323593100037
  • scopus:84883155064
ISSN
1932-7447
DOI
10.1021/jp405208x
language
English
LU publication?
yes
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060)
id
b9cd40a0-413d-49cc-82f1-f5c53823c0aa (old id 4062442)
date added to LUP
2016-04-01 10:51:41
date last changed
2022-04-28 02:07:51
@article{b9cd40a0-413d-49cc-82f1-f5c53823c0aa,
  abstract     = {{We show that the formation of the wetting layer and the experimentally observed continuous shift of the H2O-OH balance toward molecular water at increasing coverage on a TiO2(110) surface can be rationalized on a molecular level. The mechanism is based on the initial formation of stable hydroxyl pairs, a repulsive interaction between these pairs, and an attractive interaction with respect to water molecules. The experimental data are obtained by synchrotron radiation photoelectron spectroscopy and interpreted with the aid of density functional theory calculations and Monte Carlo simulations.}},
  author       = {{Amft, M. and Walle, L. E. and Ragazzon, D. and Borg, A. and Uvdal, Per and Skorodumova, N. V. and Sandell, A.}},
  issn         = {{1932-7447}},
  language     = {{eng}},
  number       = {{33}},
  pages        = {{17078--17083}},
  publisher    = {{The American Chemical Society (ACS)}},
  series       = {{Journal of Physical Chemistry C}},
  title        = {{A Molecular Mechanism for the Water-Hydroxyl Balance during Wetting of TiO2}},
  url          = {{http://dx.doi.org/10.1021/jp405208x}},
  doi          = {{10.1021/jp405208x}},
  volume       = {{117}},
  year         = {{2013}},
}