Estimation on diffusion coefficient of lithium ions at the interface of LiNi0.5Mn1.5O4/electrolyte in Li-ion battery

This research tried to estimate diffusion coefficient for lithium ions through the surface of the spinel LiNi 0.5 Mn 1.5 O 4 by spin-polarized total energy calculation. In addition, calculated result by this ab initio model was compared with a semi-empirical model. Both of these models predicted dif...

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Bibliographic Details
Published in:Ionics 2015-02, Vol.21 (2), p.335-344
Main Authors: Seyyedhosseinzadeh, H., Mahboubi, F., Azadmehr, A.
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Condensed Matter Physics
Electrochemistry
Energy Storage
Optical and Electronic Materials
Original Paper
Renewable and Green Energy
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Summary:This research tried to estimate diffusion coefficient for lithium ions through the surface of the spinel LiNi 0.5 Mn 1.5 O 4 by spin-polarized total energy calculation. In addition, calculated result by this ab initio model was compared with a semi-empirical model. Both of these models predicted diffusion coefficient for lithium ions at the interface of the spinel LiNi 0.5 Mn 1.5 O 4 /electrolyte as 10 −8  cm 2  s −1 which is 3 orders of magnitude higher than the diffusion coefficient of lithium ions in LiNi 0.5 Mn 1.5 O 4 . Details of these two models have been explained in this paper along with calculated results for surface diffusion coefficient of LiNi 0.5 Mn 1.5 O 4 cathode material.
ISSN:0947-7047
1862-0760
DOI:10.1007/s11581-014-1189-x