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Issue 31, 2010
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New insights into oxygen environments generated during phosphate glass alteration: a combined 17O MAS and MQMAS NMR and first principles calculations study

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Abstract

In the present study, we used a combination of 17O NMR methods at a high magnetic field with first-principles calculations in order to characterize the oxygen sites in a series of hydroxylated sodium phosphate compounds, namely the hydrogen pyrophosphate Na2H2P2O7 and the hydrogen orthophosphates NaH2PO4, NaH2PO4·H2O and NaH2PO4·2H2O. The chemical shifts and quadrupolar parameters of these compounds were interpreted in terms of local and semi-local environment, i.e., the chemical composition of the immediate surroundings and the nature of the bonds, e.g. hydrogen bonding. The magnitude of the quadrupolar interaction and its asymmetry were revealed to be a precise indicator of the local structure in sodium hydrogen phosphates. Our 17O NMR experimental and computing approach allowed for identification and quantification of the different crystalline phases involved in the weathering mechanism of a sodium phosphate glass, even in small amount.

Graphical abstract: New insights into oxygen environments generated during phosphate glass alteration: a combined 17O MAS and MQMAS NMR and first principles calculations study

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Publication details

The article was received on 24 Feb 2010, accepted on 05 May 2010 and first published on 17 Jun 2010


Article type: Paper
DOI: 10.1039/C003550E
Citation: Phys. Chem. Chem. Phys., 2010,12, 9053-9062
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    New insights into oxygen environments generated during phosphate glass alteration: a combined 17O MAS and MQMAS NMR and first principles calculations study

    N. Forler, F. Vasconcelos, S. Cristol, J. Paul, L. Montagne, T. Charpentier, F. Mauri and L. Delevoye, Phys. Chem. Chem. Phys., 2010, 12, 9053
    DOI: 10.1039/C003550E

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