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

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 pai...

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Bibliographic Details
Published inJournal of physical chemistry. C Vol. 117; no. 33; pp. 17078 - 17083
Main Authors Amft, M, Walle, L. E, Ragazzon, D, Borg, A, Uvdal, P, Skorodumova, N. V, Sandell, A
Format Journal Article
LanguageEnglish
Published Columbus, OH American Chemical Society 22.08.2013
Subjects
Atom and Molecular Physics and Optics
Atom- och molekylfysik och optik
Attractive interactions
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Electron states
Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures
Electronic transport phenomena in thin films and low-dimensional structures
Exact sciences and technology
Fysik
Methods of electronic structure calculations
Molecular levels
Molecular mechanism
Molecular water
Natural Sciences
Naturvetenskap
Physical Sciences
Physics
Repulsive interactions
Solid-fluid interfaces
Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties)
Synchrotron radiation photoelectron spectroscopy
Water molecule
Wetting
Wetting layer
Wettability
Monte Carlo methods
Experimental data
Wetting
Theoretical study
Density functional method
Photoelectron spectroscopy
Synchrotron radiation
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Summary: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.
ISSN:1932-7447
1932-7455
1932-7455
DOI:10.1021/jp405208x