BOYANOV, Simeon; BERNARDI, J.; BEKAERT, Emilie; MÉNÉTRIER, Michel; DOUBLET, Marie-Liesse; MONCONDUIT, Laure

doi:10.1021/cm802393z

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BOYANOV, Simeon
Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier [ICGM ICMMM]

BERNARDI, J.
Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier [ICGM ICMMM]

BEKAERT, Emilie
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

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Chemistry of Materials. 2009, vol. 21, n° 2, p. 298-308

American Chemical Society

Résumé en anglais

The Li reactivity of NiP2 is investigated by means of electrochemical tests, in situ XRD, and 31P NMR characterizations as well as first principles DFT calculations. A two-step insertion/conversion reaction is shown to transform the NiP2 starting electrode into an intermediate Li2NiP2 single phase and then to convert into the Li3P/Ni° nanocomposite. The ternary phase is fully characterized and is shown to be structurally very close to the starting NiP2 regarding the Ni ions environment. This demonstrates that its formation results from a P-redox insertion mechanism associated with a very good reversibility. However, its nucleation upon delithiation from the fully converted Li3P/Ni composite is shown to be kinetically limited (poor structural relationship) which strongly suggests that restricted lithiation is required for best cycleability of the NiP2/Li cell.< Réduire

Mots clés en anglais

Lithium

Reactivity

NiP2

Electrochemistry

XRD

31 P Nuclear magnetic resonance

DFT

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P-redox mechanism at the origin of the high lithium storage in NiP2-based batteries

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