First principle calculation of lithiation/delithiation voltage in Li-ion battery materials

被引：21
|
作者：
Zhu XiaoHui [1 ]
Chen Ning [1 ]
Lian Fang [1 ]
Song YaPing [1 ]
Li Yang [2 ]
机构：
[1] Univ Sci & Technol Beijing, Sch Mat Sci & Engn, Beijing 100083, Peoples R China
[2] Univ Puerto Rico, Dept Engn Sci & Mat, Mayaguez, PR 00681 USA
来源：
CHINESE SCIENCE BULLETIN | 2011年 / 56卷 / 30期
基金：
中国国家自然科学基金; 美国国家科学基金会; 国家高技术研究发展计划(863计划);
关键词：
first principle; Li-ion batteries; average voltage of lithiation/delithiation; AB-INITIO CALCULATION; ELECTROCHEMICAL PERFORMANCE; CATHODE MATERIALS; LITHIUM; LI2FESIO4; LIMPO4; MN; FE; CO;
D O I：
10.1007/s11434-011-4705-7
中图分类号：
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号：
07 ; 0710 ; 09 ;
摘要：
A first principle method, based on the density functional theory, was used to investigate the average voltage of lithiation/delithiation for Li-ion battery materials across 7 categories and 18 series, including LiMO2, LiMn2O4, LiMPO4, Li-2 MSiO4 and graphite. The average voltage of lithiation/delithiation in the relevant electrode materials was obtained by comparing the total-energy difference, before and after an electrochemical reaction. The calculated values were in good agreement with experimental data. The systematic difference between the simulated and experimental values could be explained in terms of the binding energy on the surface of the lithium electrode. This type of calculation method could be applied as an easy and effective tool for predicting the potential performance of new lithiation/delithiation materials.
引用
收藏
页码：3229 / 3232
页数：4
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