Adsorption of acetic and trifluoroacetic acid on the TiO2(110) surface
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© 2004 AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics, Volume 121, Issue 18 and may be found at http://scitation.aip.org/content/aip/journal/jcp/121/18/10.1063/1.1802652.
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School of Science |
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Authors
Date
2004
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Mcode
Degree programme
Language
en
Pages
9039-9042
Series
The Journal of Chemical Physics, Volume 121, Issue 18
Abstract
We use the first-principles static and dynamic simulations to study the adsorption of acetic (CH3COOH) and trifluoroacetic (CF3COOH)acid on the TiO2(110)surface. The most favorable adsorption for both molecules is a dissociative process, which results in the two oxygens of the carboxylate ion bonding to in-plane titanium atoms in the surface. The remaining proton then bonds to a bridging oxygen site, forming a hydroxyl group. We further show that, by comparing the calculated dipoles of the molecules on the surface, it is possible to understand the difference in contrast over the acetate and trifluoroacetate molecules in the atomically resolved noncontact atomic force microscopy images.Description
Keywords
surface, adsorption, acids
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Citation
Foster, Adam S. & Nieminen, R. M. 2004. Adsorption of acetic and trifluoroacetic acid on the TiO2(110) surface. The Journal of Chemical Physics. Volume 121, Issue 18. 9039-9042. DOI: 10.1063/1.1802652