1. New insights into oxygen environments generated during phosphate glass alteration: a combined 17O MAS and MQMAS NMR and first principles calculations study
- Author
-
Lionel Montagne, Sylvain Cristol, Jean-François Paul, Filipe Vasconcelos, Francesco Mauri, Thibault Charpentier, Nina Forler, Laurent Delevoye, Unité de Catalyse et Chimie du Solide - UMR 8181 (UCCS), Centrale Lille Institut (CLIL)-Université d'Artois (UA)-Centrale Lille-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Lille, Institut Rayonnement Matière de Saclay (IRAMIS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay, Institut de minéralogie et de physique des milieux condensés (IMPMC), Université Pierre et Marie Curie - Paris 6 (UPMC)-IPG PARIS-Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de cristallochimie et physicochimie du solide (LCPS), Université de Lille, Sciences et Technologies-Centre National de la Recherche Scientifique (CNRS), Université d'Artois (UA)-Centrale Lille-Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), and Université Pierre et Marie Curie - Paris 6 (UPMC)-Université Paris Diderot - Paris 7 (UPD7)-Institut de Physique du Globe de Paris (IPG Paris)-Centre National de la Recherche Scientifique (CNRS)
- Subjects
Magnetic Resonance Spectroscopy ,Hydrogen ,Stereochemistry ,Sodium ,Molecular Conformation ,General Physics and Astronomy ,chemistry.chemical_element ,02 engineering and technology ,Oxygen Isotopes ,010402 general chemistry ,Crystallography, X-Ray ,01 natural sciences ,Pyrophosphate ,Oxygen ,Phosphate glass ,Phosphates ,chemistry.chemical_compound ,Physical and Theoretical Chemistry ,fisica ,Hydrogen bond ,Chemical shift ,[CHIM.MATE]Chemical Sciences/Material chemistry ,021001 nanoscience & nanotechnology ,Phosphate ,0104 chemical sciences ,chemistry ,Physical chemistry ,0210 nano-technology - Abstract
International audience; In 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.
- Published
- 2010
- Full Text
- View/download PDF