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RMN de matériaux paramagnétiques : mesures et modélisation

Abstract : Paramagnetic materials for positive electrodes for Li batteries have been studied by multinuclear NMR. The local environment of the probed nucleus can be characterized by solid state NMR making use of hyperfine interactions due to transfer of some electron spin density (Fermi contact shift) on this nucleus, via more or less complex mechanisms. We studied a series of transition metal phosphates as Li3M2(PO4)3 (M = Fe, V) with anti-NASICON structure, LiMPO4X (M = Fe, Mn; X = OH, F) belonging to the tavorite family and the homeotypic phases MPO4.H2O (M = Fe, Mn, V). All these materials have been characterized by 7Li, 31P and 1H NMR, and the local environments of these nuclei have been analyzed to propose possible spin transfer mechanisms. First principles DFT calculations have been carried out to, first of all, reproduce the experimental NMR shifts, and then to confirm or complement the understanding of these mechanisms, in particular by plotting spin density maps.
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Aurore Castets. RMN de matériaux paramagnétiques : mesures et modélisation. Matériaux. Université Sciences et Technologies - Bordeaux I, 2011. Français. ⟨NNT : 2011BOR14352⟩. ⟨tel-00664817⟩

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