Journal
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
Volume 65, Issue 2-3, Pages 229-233Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.jpcs.2003.10.019
Keywords
electronic structure
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In the quest of a new material for high potential electrochemical cycling (about 5 V vs. Li+/Li), we have studied the LiMPO4/Li systems with M = Mn, Fe, Co and Ni. To explain the wide average potential range in the series (4, 3.5, 4.8 V, respectively, and probably much higher for Ni), a DFT calculation was done, tacking into account a possible spin-polarization effect. The obtained results rule out any possible bielectronic process for the highest potentials, as proposed in the literature. Some first electrochemical results are given for LiCoPO4, its voltage vs. Li being reasonable from the point of view of high potential electrolyte stability. In optimized conditions, a reproducible electrochemical capacity of 110 mAh/g could be reached during the first discharge. (C) 2003 Elsevier Ltd. All rights reserved.
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