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Issue 25, 2011
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Nature of adhesion of condensed organic films on platinum by first-principles simulations

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Abstract

Understanding the nature of the adhesion of an organic liquid on a metal surface is of paramount importance for elucidating the stability and chemical reactivity at these complex interfaces. However, to date, the morphology, layering and chemical properties at organic liquid metal interfaces have been rarely known. Using semi-empirical dispersion corrected density functional theory calculations and ab initio molecular dynamics simulations, we show that carbon tetrachloride and ethanol films confined to a platinum surface alter their intrinsic properties and exhibit interfacial reactivity. A few interface carbon tetrachloride (ethanol) molecules adsorb dissociatively (molecularly) on platinum thanks to the surrounding medium. The adsorption strength of the interfacial molecules is consequently increased in the condensed phase as compared to the gas phase. This remarkable effect is rationalized by an interaction energy decomposition model and an electrostatic potential analysis.

Graphical abstract: Nature of adhesion of condensed organic films on platinum by first-principles simulations

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Article information


Submitted
26 Oct 2010
Accepted
08 Dec 2010
First published
22 Feb 2011

Phys. Chem. Chem. Phys., 2011,13, 11827-11837
Article type
Perspective

Nature of adhesion of condensed organic films on platinum by first-principles simulations

S. Laref, Y. Li, M. Bocquet, F. Delbecq, P. Sautet and D. Loffreda, Phys. Chem. Chem. Phys., 2011, 13, 11827
DOI: 10.1039/C0CP02285C

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