Ab initio calculations on Li-ion migration in Li2FeSiO4 cathode material with a P21 symmetry structure

被引：27
作者：
Su, Dawei [1 ]
Ahn, Hyojun [2 ]
Wang, Guoxiu [1 ,2 ]
机构：
[1] Univ Technol Sydney, Sch Chem & Forens Sci, Ctr Clean Energy Technol, Sydney, NSW 2007, Australia
[2] Gyeongsang Natl Univ, Sch Mat Sci & Engn, Jinju 660701, Gyeongnam, South Korea
来源：
APPLIED PHYSICS LETTERS | 2011年 / 99卷 / 14期
基金：
澳大利亚研究理事会;
关键词：
ab initio calculations; diffusion; electrochemical electrodes; iron compounds; lithium compounds; ELECTROCHEMICAL PERFORMANCE; LITHIUM; MN; FE; CO; LIFEPO4; DIFFUSION; OLIVINES; NI;
D O I：
10.1063/1.3645617
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
We have systematically investigated the diffusion mechanism of Li ions in Li2FeSiO4 and its delithiated product LiFeSiO4 based on the P2(1) symmetry using the first principle method. Calculations on the energy barriers for possible spatial hopping pathways predicted that the activation barriers along the [101] direction and Li ion layer in the ac plane are relatively low, which can ensure the facile lithium diffusion along those directions. The results indicate that Li2FeSiO4 with the P2(1) symmetry is an ionic conductor for Li ions with two-dimensional diffusion. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3645617]
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页数：3
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