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Structure and Electrochemical Potential Simulation for the Cathode Material Li1+xV3O8

Published online by Cambridge University Press:  10 February 2011

R. Benedek ,
M. M. Thackeray  and
L. H. Yang
R. Benedek
Affiliation:
ChemicaI Technology Division, Argonne National Laboratory
M. M. Thackeray
Affiliation:
ChemicaI Technology Division, Argonne National Laboratory
L. H. Yang
Affiliation:
Condensed-Matter Physics Division, Lawrence Livermore National Laboratory
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Abstract

The structure and electrochemical potential of monoclinic Li1+xV3O8 were calculated within the local-density-functional-theory framework by use of plane-wave-pseudopotential methods. Special attention was given to the compositions 1+x=1.2 and 1+x=4, for which x-ray diffraction structure refinements are available. The calculated low-energy configuration for 1+x=4 is consistent with the three Li sites identified in x-ray diffraction measurements and predicts the position of the unobserved Li. The location of the tetrahedrally coordinated Li in the calculated low-energy configuration for 1+x=1.5 is consistent with the structure measured by x-ray diffraction for Li1.2V3O8. Calculations were also performed for the two monoclinic phases at intermediate Li compositions, for which no structural information is available. Calculations at these compositions are based on hypothetical Li configurations suggested by the ordering of vacancy energies for Li4V3O8 and tetrahedral site energies in Li1.5V3O8. The internal energy curves for the two phases- cross near 1+x=3. Predicted electrochemical potential curves agree well with experiment.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 496: Symposium Y – Materials For Electrochemical Energy Storage & Conversion II… , 1997 , 115
Copyright
Copyright © Materials Research Society 1998

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References

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