A Molecular Mechanism for the Water-Hydroxyl Balance during Wetting of TiO2
(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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/4062442
- author
- Amft, M. ; Walle, L. E. ; Ragazzon, D. ; Borg, A. ; Uvdal, Per LU ; Skorodumova, N. V. and Sandell, A.
- organization
- publishing date
- 2013
- 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}}, }