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A Molecular Mechanism for the Water-Hydroxyl Balance during Wetting of TiO2
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Flerskalig materialmodellering.
Vise andre og tillknytning
2013 (engelsk)Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 117, nr 33, s. 17078-17083Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
2013. Vol. 117, nr 33, s. 17078-17083
Emneord [en]
Attractive interactions, Molecular levels, Molecular mechanism, Molecular water, Repulsive interactions, Synchrotron radiation photoelectron spectroscopy, Water molecule, Wetting layer
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-129456DOI: 10.1021/jp405208xISI: 000323593100037Scopus ID: 2-s2.0-84883155064OAI: oai:DiVA.org:kth-129456DiVA, id: diva2:653505
Forskningsfinansiär
Swedish Energy AgencyVinnova
Merknad

QC 20131004

Tilgjengelig fra: 2013-10-04 Laget: 2013-09-30 Sist oppdatert: 2017-12-06bibliografisk kontrollert

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Amft, MartinSkorodumova, Natalia V.
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