Density functional studies of olivine-type LiFePO4 and NaFePO4 as positive electrode materials for rechargeable lithium and sodium ion batteries

被引：62

作者：

Nakayama, Masanobu ^{[1
,2
,3
,4
]}

Yamada, Shohei ^{[1
]}

Jalem, Randy ^{[3
,4
]}

Kasuga, Toshihiro ^{[5
]}

机构：

[1] Nagoya Inst Technol, Dept Mat Sci & Engn, Showa Ku, Nagoya, Aichi 4668555, Japan

[2] Japan Sci & Technol Agcy, PRESTO, 4-1-8 Honcho, Kawaguchi, Saitama 3320012, Japan

[3] Kyoto Univ, Unit Elements Strategy Initiat Catalysts & Batter, Saikyo Ku, Kyoto 6158520, Japan

[4] Natl Inst Mat Sci, Grobal Res Ctr Environm & Energy Based Nanomat Sc, 1-1 Namiki, Tsukuba, Ibaraki 3050044, Japan

[5] Nagoya Inst Technol, Dept Frontier Mat, Showa Ku, Nagoya, Aichi 4668555, Japan

来源：

SOLID STATE IONICS | 2016年 / 286卷

基金：

日本科学技术振兴机构;

关键词：

Sodium ion battery; Ion conductive ceramics; Olivine-type structure; Density functional theory; TOTAL-ENERGY CALCULATIONS; AB-INITIO; CATHODE MATERIALS; PHOSPHO-OLIVINES; PARTICLE-SIZE; METAL-OXIDES; DIFFUSION; LI; 1ST-PRINCIPLES; INTERCALATION;

D O I：

10.1016/j.ssi.2015.12.019

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：

Olivine-type LiFePO4 is a positive electrode material for rechargeable Li ion batteries with high power density (i.e. ability of fast charge-discharge rates). However, its Na alternative, olivine-type NaFePO4, has a low power density as an electrode material for Na ion batteries. To understand the large difference of power density between LiFePO4 and NaFePO4, their ion and electron transport properties are investigated by first-principles density functional theory (DFT). In the present DFT studies, no significant difference is obsereved in electronic migration energies in both bulk LiFePO4 and NaFePO4. On the other hand, the migration energy of sodium ion in NaFePO4 is 0.05 eV higher than that of lithium ion in LiFePO4, which may account for slow kinetics in NaFePO4 electrode. Further studies of the phase stability and alkaline ion migration at the interfaces between the two phases of (Li/Na)FePO4 and FePO4 suggest that the difference in rate performance between LiFePO4 and NaFePO4 is related to the formation of this interface. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：40 / 44

页数：5