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A Molecular Mechanism for the Water-Hydroxyl Balance during Wetting of TiO2
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Flerskalig materialmodellering.
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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.
Keyword [en]
Attractive interactions, Molecular levels, Molecular mechanism, Molecular water, Repulsive interactions, Synchrotron radiation photoelectron spectroscopy, Water molecule, Wetting layer
National Category
Physical Chemistry
URN: urn:nbn:se:kth:diva-129456DOI: 10.1021/jp405208xISI: 000323593100037ScopusID: 2-s2.0-84883155064OAI: diva2:653505
Swedish Energy AgencyVinnova

QC 20131004

Available from: 2013-10-04 Created: 2013-09-30 Last updated: 2013-10-04Bibliographically approved

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Amft, MartinSkorodumova, Natalia V.
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