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

Handle URI:
http://hdl.handle.net/10754/594238
Title:
Polyoxometalate grafting onto silica: stability diagrams of H3PMo12O40 on {001}, {101}, and {111} β-cristobalite surfaces analyzed by DFT
Authors:
Rozanska, Xavier; Sautet, Philippe; Delbecq, Franoise; Lefebvre, Frédéric; Borshch, Sergei; Chermette, Henri; Basset, Jean-Marie ( 0000-0003-3166-8882 ) ; Grinenval, Eva
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.
KAUST Department:
KAUST Catalysis Center (KCC)
Citation:
Rozanska X, Sautet P, Delbecq F, Lefebvre F, Borshch S, et al. (2011) Polyoxometalate grafting onto silica: stability diagrams of H3PMo12O40 on {001}, {101}, and {111} β-cristobalite surfaces analyzed by DFT. Physical Chemistry Chemical Physics 13: 15955. Available: http://dx.doi.org/10.1039/c1cp21171d.
Publisher:
Royal Society of Chemistry (RSC)
Journal:
Physical Chemistry Chemical Physics
Issue Date:
2011
DOI:
10.1039/c1cp21171d
PubMed ID:
21829805
Type:
Article
ISSN:
1463-9076; 1463-9084
Appears in Collections:
Articles; KAUST Catalysis Center (KCC)

Full metadata record

DC FieldValue Language
dc.contributor.authorRozanska, Xavieren
dc.contributor.authorSautet, Philippeen
dc.contributor.authorDelbecq, Franoiseen
dc.contributor.authorLefebvre, Frédéricen
dc.contributor.authorBorshch, Sergeien
dc.contributor.authorChermette, Henrien
dc.contributor.authorBasset, Jean-Marieen
dc.contributor.authorGrinenval, Evaen
dc.date.accessioned2016-01-19T14:44:06Zen
dc.date.available2016-01-19T14:44:06Zen
dc.date.issued2011en
dc.identifier.citationRozanska X, Sautet P, Delbecq F, Lefebvre F, Borshch S, et al. (2011) Polyoxometalate grafting onto silica: stability diagrams of H3PMo12O40 on {001}, {101}, and {111} β-cristobalite surfaces analyzed by DFT. Physical Chemistry Chemical Physics 13: 15955. Available: http://dx.doi.org/10.1039/c1cp21171d.en
dc.identifier.issn1463-9076en
dc.identifier.issn1463-9084en
dc.identifier.pmid21829805en
dc.identifier.doi10.1039/c1cp21171den
dc.identifier.urihttp://hdl.handle.net/10754/594238en
dc.description.abstractThe 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.en
dc.publisherRoyal Society of Chemistry (RSC)en
dc.titlePolyoxometalate grafting onto silica: stability diagrams of H3PMo12O40 on {001}, {101}, and {111} β-cristobalite surfaces analyzed by DFTen
dc.typeArticleen
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.identifier.journalPhysical Chemistry Chemical Physicsen
dc.contributor.institutionUniversité de Lyon, Institut de Chimie de Lyon, Ecole Normale Supérieure de Lyon, 46 Allée d'Italie, 69046 Lyon, Franceen
dc.contributor.institutionUniversité de Lyon, Institut de Chimie de Lyon, CNRS-CPE-Université de Lyon i, Franceen
dc.contributor.institutionUniversité de Lyon, Institut de Chimie de Lyon, Université de Lyon i, Franceen
dc.contributor.institutionMaterials Design, 18 rue de Saisset, 92120 Montrouge, Franceen
kaust.authorBasset, Jean-Marieen

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