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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.

By Nina Forler, Filipe Vasconcelos, Sylvain Cristol, Jean-François Paul, Lionel Montagne, Thibault Charpentier, Francesco Mauri and Laurent Delevoye

Abstract

International audienceIn the present study, we used a combination of (17)O 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 Na(2)H(2)P(2)O(7) and the hydrogen orthophosphates NaH(2)PO(4), NaH(2)PO(4) x H(2)O and NaH(2)PO(4) x 2 H(2)O. 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 (17)O 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

Topics: [ CHIM.MATE ] Chemical Sciences/Material chemistry
Publisher: Royal Society of Chemistry
Year: 2010
DOI identifier: 10.1039/c003550e
OAI identifier: oai:HAL:hal-00665459v1
Provided by: Hal-Diderot
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