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

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• 作者：H. Seyyedhosseinzadeh ; F. Mahboubi ; A. Azadmehr
• 关键词：Li ; ion battery ; Fickian transport approach ; LiNi0.5Mn1.5O4 ; Ab initio calculation ; Diffusion coefficient
• 刊名：Ionics
• 出版年：2015
• 出版时间：February 2015
• 年：2015
• 卷：21
• 期：2
• 页码：335-344
• 全文大小：1,596 KB
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  20. Seyyedhosseinzadeh H, Mahboubi F, Azadmehr A (2
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Electrochemistry
  Materials Science
  Physical Chemistry
  Condensed Matter
  Renewable Energy Sources
  Electrical Power Generation and Transmission
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：1862-0760

文摘

This research tried to estimate diffusion coefficient for lithium ions through the surface of the spinel LiNi0.5Mn1.5O4 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 LiNi0.5Mn1.5O4/electrolyte as 10??cm2?s? which is 3 orders of magnitude higher than the diffusion coefficient of lithium ions in LiNi0.5Mn1.5O4. Details of these two models have been explained in this paper along with calculated results for surface diffusion coefficient of LiNi0.5Mn1.5O4 cathode material.