The interaction of water molecules with the surface of hybrid silica-based mesoporous materials is studied by 29Si, 1H and 13C solid-state NMR and IR spectroscopy, with the support of ab initio calculations. The surface of aminopropyl-grafted mesoporous silica nanoparticles is studied in the dehydrated state and upon interaction with controlled doses of water vapour. Former investigations described the interactions between aminopropyl and residual SiOH groups; the present study shows the presence of hydrogen-bonded species (SiOH to NH2) and weakly interacting “free” aminopropyl chains with restricted mobility, together with a small amount of protonated NH3+ groups. The concentration of the last-named species increased upon interaction with water, and this indicates reversible and fast proton exchange from water molecules to a fraction of the amino groups. Herein, this is discussed and explained for the first time, by a combination of experimental and theoretical approaches.

Investigating the Interaction of Water Vapour with Aminopropyl Groups on the Surface of Mesoporous Silica Nanoparticles

MUSSO, GIORGIA ELENA;BOTTINELLI, EMANUELA DIANA;BERLIER, Gloria
2017

Abstract

The interaction of water molecules with the surface of hybrid silica-based mesoporous materials is studied by 29Si, 1H and 13C solid-state NMR and IR spectroscopy, with the support of ab initio calculations. The surface of aminopropyl-grafted mesoporous silica nanoparticles is studied in the dehydrated state and upon interaction with controlled doses of water vapour. Former investigations described the interactions between aminopropyl and residual SiOH groups; the present study shows the presence of hydrogen-bonded species (SiOH to NH2) and weakly interacting “free” aminopropyl chains with restricted mobility, together with a small amount of protonated NH3+ groups. The concentration of the last-named species increased upon interaction with water, and this indicates reversible and fast proton exchange from water molecules to a fraction of the amino groups. Herein, this is discussed and explained for the first time, by a combination of experimental and theoretical approaches.
CHEMPHYSCHEM
18
7
839
849
http://pubs.rsc.org/en/Content/ArticleLanding/2015/CP/C5CP00552C#!divAbstract
density functional calculations; hydration; mesoporous materials; NMR spectroscopy; surface chemistry; Atomic and Molecular Physics, and Optics; Physical and Theoretical Chemistry
Paul, Geo; Musso, Giorgia Elena; Bottinelli, Emanuela; Cossi, Maurizio; Marchese, Leonardo; Berlier, Gloria
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2318/1634601
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