, Volume 14, Issue 3, pp 197–202 | Cite as

Redox mechanism in the NiP2 electrode for Li-ion batteries: A DFT study coupled with local chemical bond analyses

  • J. Bernardi
  • F. Lemoigno
  • M.-L. DoubletEmail author
Original Paper


Li reactivity of the monoclinic NiP2 electrode is investigated through first-principles density functional theory calculations and local chemical bond analysis. The stability of various Li x NiP2 is studied with respect to the conversion reaction \({\text{NiP}}_{\text{2}} + {\text{6Li}} \to {\text{2Li}}_{\text{3}} + {\text{Ni}}^\circ \). The T = 0K Li x NiP2 phase stability diagram, as obtained, reveals that several ternary phases of lithium composition Li2NiP2 can be electrochemically achieved upon reduction. They correspond to monoclinic or tetragonal structures in which Ni adopts a square-planar (D4h-Li2NiP2) or a pseudo-tetrahedral (Td-Li2NiP2) environment. A local chemical bond analysis suggests that D4h–Li2NiP2 would result from an interlayer P–P bond breaking induced by a two-phase (P redox) process, while Td-Li2NiP2 would result from a Jahn–Teller distortion associated with a single-phase (Ni–P redox) process.


Anodes Li-ion batteries Modeling Electrodes First-principles DFT 



The authors thank Dr. L. Monconduit and S. Boyanov for sharing their experimental results, and the Agence de l’Environnement et de la Maîtrise de l’Energie for financial support (PhD grant J. Bernardi). This work was supported by the French computational resources centers (Institut du développement et des ressources en Informatique Scientifique and Centre Informatique National de l’enseignement supérieur) under contract No. n°05-1750.

Supplementary material

11581_2007_188_MOESM1_ESM.pdf (357 kb)
Fig. S1 (PDF 366 KB)


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Copyright information

© Springer-Verlag 2007

Authors and Affiliations

  1. 1.Institut Charles Gerhardt–CNRS–UMII–ENSCM–UMIUniversité Montpellier IIMontpellierFrance

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