Interaction of water molecules with defective carbonaceous clusters: An ab initio study |
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Authors: | Mohamed Oubal Sylvain Picaud Marie-Thérèse Rayez Jean-Claude Rayez |
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Institution: | 1. Institut UTINAM — UMR 6213, CNRS/Université de Franche-Comté, 16 route de Gray, F-25030, Besançon Cedex, France;2. Institut des Sciences Moléculaires — UMR 5255, CNRS/Université de Bordeaux 1, 351 cours de la Libération, F-33405 Talence Cedex, France |
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Abstract: | 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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