, Volume 14, Issue 4, pp 279–283 | Cite as

Structural, magnetic and redox properties of a new cathode material for Li-ion batteries: the iron-based metal organic framework

  • C. Combelles
  • M.-L. DoubletEmail author
Original Paper


The iron-based metal organic framework (MOF) presently studied is the first example of MOF showing a reversible electrochemical Li insertion with a very good cycling life. Its potential application as a cathode material in Li-ion battery is nevertheless curbed by a rather poor capacity of 70 mAh/g. To figure out the origin of this limited insertion, first-principles density functional theory (DFT)+U calculations were performed. The results show that FeIII{OH(BDC)} is a weak anti-ferromagnetic charge transfer insulator at T = 0 K with iron in the high-spin S = 5/2 state. In agreement with the absence of electronic de-localisation along the inorganic chains, lithium insertion leads to the stabilisation of a FeII/FeIII mixed-valence state of class I or II in the Robin–Day classification, whatever the Li sites considered in the calculations. Among these Li sites, the most probable site I (OH-Li) and site II (O=CO-Li) are shown to induce incompatible structural changes on the reduced Li0.5Fe{OH(BDC)} form that could be at the origin of the small capacity measured for this compound.


First-principles DFT Cathodes Li-ion batteries Magnetism Mixed-valence 



We would like to thank Prof. Jean-Marie Tarascon, Prof. Gérard Ferey and the people from their group for sharing their experimental results. This work was supported by the French computational resources centres IDRIS and CINES (Contract Nos. 71750 and 09-11750) for the computations and by the Agence Nationale de le Recherche (Contract ANR-06-BLAN-0202).


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Copyright information

© Springer-Verlag 2007

Authors and Affiliations

  1. 1.Institut Charles Gerhardt, CNRS-UMII-ENSCM-UMIUniversité Montpellier IIMontpellier Cedex 5France

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