Multicomponent Olivine Cathode for Lithium Rechargeable Batteries: A First-Principles Study

被引:95
作者
Seo, Dong-Hwa
Gwon, Hyeokjo
Kim, Sung-Wook
Kim, Jongsoon
Kang, Kisuk [1 ]
机构
[1] Korea Adv Inst Sci & Technol, Dept Mat Sci & Engn, Taejon 305701, South Korea
关键词
ELECTROCHEMICAL PERFORMANCE; ELECTRONIC-STRUCTURE; ROOM-TEMPERATURE; PHOSPHO-OLIVINES; PHASE-STABILITY; HIGH-POWER; LIFEPO4; MN; FE; CAPACITY;
D O I
10.1021/cm903138s
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The in-depth study of the multicomponent effect Oil the structural and electrochemical properties of olivine cathodes is conducted using state-of-the-art first-principles calculations. The distribution of multiple transition metals in olivine structure alters local crystal structure and electronic structure, affecting its kinetic and thermodynamic properties. We find that local structure Change, Such its the reduced Jahn-Teller effect of Mn, significantly enhances both Li mobility and electron (polaron) conductivity when the redox Mn element neighbors Fe or Co. The unexpected one-phase Li insertion/extraction reaction of the multicomponent olivine cathode is explained with respect to the Multiple interactions of M/Li or M/vacancy (M = transition metals). The redox potential of each transition metal also could Shift its it result of charge redistribution and the relative energy change from the Multiple M/Li interactions. implications of multicomponent olivine as it useful Strategy for tailoring the electrochemical properties of olivine compounds are discussed for designing better-performing Li rechargeable batteries.
引用
收藏
页码:518 / 523
页数:6
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