Polyoxometalate grafting onto silica: stability diagrams of H3PMo12O40 on {001}, {101}, and {111} β-cristobalite surfaces analyzed by DFT

Xavier Rozanska, Philippe Sautet, Franoise Delbecq, Frédéric Lefebvre, Sergei Borshch, Henri Chermette, Jean-Marie Basset, Eva Grinenval

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Abstract

The process of grafting H3PMo12O40 onto silica surfaces is studied using periodic density functional theory methods. For surfaces with a high hydroxyl coverage, the hydroxyl groups are consumed by the polyoxometalate protons, resulting in water formation and the creation of a covalent bond between the polyoxometalate and the surface, and mostly no remaining acidic proton on the polyoxometalate. When the surfaces are partially dehydroxylated and more hydrophobic, after temperature pretreatment, less covalent and hydrogen bonds are formed and the polyoxometalate tends to retain surface hydroxyl groups, while at least one acidic proton remains. Hence the hydroxylation of the surface has a great impact on the chemical properties of the grafted polyoxometalate. In return, the polyoxometalate species affects the compared stability of the partially hydroxylated silica surfaces in comparison with the bare silica case. © 2011 the Owner Societies.
Original languageEnglish (US)
Pages (from-to)15955
JournalPhysical Chemistry Chemical Physics
Volume13
Issue number35
DOIs
StatePublished - 2011

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