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Article Dans Une Revue Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces Année : 2010

Interaction of water molecules with defective carbonaceous clusters: an ab initio study

Résumé

First-principle calculations are used to study the interaction of water molecules with carbonaceous clusters containing single carbon atom vacancy, similar to those which may be found in soot nanoparticles. It is shown that the dissociative adsorption of one water molecule at the vacancy site may lead to the formation of a “ketone-like” structure which can then act as a nucleation center for additional water molecules. Such a mechanism can thus participate in the hydrophilic behavior of soot primary particles although it appears less favorable than water nucleation around more hydrophilic sites such as carboxyl or hydroxyl groups.

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Chimie

Dates et versions

hal-00556742 , version 1 (17-01-2011)

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Citer

Mohamed Oubal, Sylvain Picaud, Marie-Thérèse Rayez, Jean-Claude Rayez. Interaction of water molecules with defective carbonaceous clusters: an ab initio study. Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2010, 604, pp.1666-1673. ⟨10.1016/j.susc.2010.06.011⟩. ⟨hal-00556742⟩
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