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A Molecular Mechani...
A Molecular Mechanism for the Water-Hydroxyl Balance during Wetting of TiO2
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- Amft, Martin (author)
- KTH,Flerskalig materialmodellering
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Walle, L. E. (author)
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- Ragazzon, Davide (author)
- Uppsala universitet,Molekyl- och kondenserade materiens fysik
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Borg, A. (author)
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- Uvdal, Per (author)
- Lund University,Lunds universitet,Kemisk fysik,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Chemical Physics,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH
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- Skorodumova, Natalia V. (author)
- Uppsala universitet,KTH,Flerskalig materialmodellering,Materialteori
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- Sandell, Anders (author)
- Uppsala universitet,Molekyl- och kondenserade materiens fysik
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(creator_code:org_t)
- 2013-08-09
- 2013
- English.
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In: The Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 117:33, s. 17078-17083
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Abstract
Subject headings
Close
- 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.
Subject headings
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
Keyword
- Attractive interactions
- Molecular levels
- Molecular mechanism
- Molecular water
- Repulsive interactions
- Synchrotron radiation photoelectron spectroscopy
- Water molecule
- Wetting layer
Publication and Content Type
- ref (subject category)
- art (subject category)
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