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A Molecular Mechanism for the Water-Hydroxyl Balance during Wetting of TiO2
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
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2013 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 117, no 33, 17078-17083 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2013. Vol. 117, no 33, 17078-17083 p.
National Category
Natural Sciences
URN: urn:nbn:se:uu:diva-208369DOI: 10.1021/jp405208xISI: 000323593100037OAI: oai:DiVA.org:uu-208369DiVA: diva2:652340
Available from: 2013-09-30 Created: 2013-09-30 Last updated: 2014-06-30Bibliographically approved
In thesis
1. Titania Nanoscale Films and Surfaces: Surface Science Investigation of Structure and Properties
Open this publication in new window or tab >>Titania Nanoscale Films and Surfaces: Surface Science Investigation of Structure and Properties
2014 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

This thesis presents surface science studies, investigating several aspects of titanium dioxide at the atomic scale. The greater part of this work is devoted to the preparation by chemical vapor deposition (CVD) of titanium(IV) tetraisopropoxide (TTIP) of ultrathin TiO2 or TiOx films on Au(111). Four ordered structures were growth and characterized. It was also demonstrated how the morphology of the film (wetting film vs island) can be tailored. The acquired knowledge about the CVD process was exploited to load nano porous gold with titania, enhancing its catalytic activity. The reactivity towards water adsorption of the titania structures on Au(111) was also investigated. Finally, part of this work concerned the studying of the behavior of water on the stoichiometric rutile TiO2(110) surface, combining the experiments with density-functional theory (DFT) calculations and (kinetic) Monte Carlo simulations. The main experimental techniques used in this work are low-energy electron diffraction (LEED), scanning tunneling microscopy (STM) and photoelectron spectroscopy (PES).

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2014. 71 p.
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 1154
Photoelectron spectroscopy, PES, XPS, scanning tunneling microscopy, STM, titania, titanium oxide, TiO2, Au(111), gold, water, H2O, rutile
National Category
Atom and Molecular Physics and Optics Condensed Matter Physics
urn:nbn:se:uu:diva-224124 (URN)978-91-554-8969-4 (ISBN)
Public defence
2014-06-13, Polhemsalen 10134, Ångström Laboratory, Lägerhyddsvägen 1, Uppsala, 13:15 (English)
Available from: 2014-05-22 Created: 2014-05-05 Last updated: 2014-06-30

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Ragazzon, DavideSkorodumova, Natalia V.Sandell, Anders
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