Origin of Poor Cyclability in Li2NInSiO4 from First-Principles Calculations: Layer Exfoliation and Unstable Cycled Structure

被引：43

作者：

Lee, Hosik ^{[1
]}

Park, Soon-Dong ^{[1
]}

Moon, Janghyuk ^{[2
]}

Lee, Hoonkyung ^{[3
]}

Cho, Kyeongjae ^{[2
]}

Cho, Maenghyo ^{[2
]}

Kim, Sung Youb ^{[1
]}

机构：

[1] UNIST, Sch Mech & Nucl Engn, Ulsan 689798, South Korea

[2] Seoul Natl Univ, Sch Mech & Aerosp Engn, Seoul 151744, South Korea

[3] Konkuk Univ, Sch Phys, Seoul 143701, South Korea

来源：

CHEMISTRY OF MATERIALS | 2014年 / 26卷 / 13期

基金：

新加坡国家研究基金会;

关键词：

LI2FESIO4; POLYMORPHS; CATHODE MATERIALS; CRYSTAL-STRUCTURE; LI2MSIO4; M; AB-INITIO; LITHIUM; LI2MNSIO4; CAPACITY; MN; FE;

D O I：

10.1021/cm500803e

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：

Good cyclability is essential for the potential application of cathode materials. Here, we investigate the structural stability of two-dimensional (2D) Li-layered and three-dimensional (3D) structured polymorphs of Li2FeSiO4 and Li2MnSiO4 using the density functional theory calculations. We find that all 2D Li-layered polymorphs of both materials are unstable upon full delithiation owing to layer exfoliation, which can lead to an amorphous structure. However, in contrast to the fact that the amorphization of Li2FeSiO4 can be prevented by the formation of the 3D cycled structure that is energetically stable, the 3D cycled structure of Li2MnSiO4 is found to be unstable during delithiationlithiation cycling. As a result, Li2MnSiO4 easily undergoes amorphization and shows a poor cyclability.

引用

页码：3896 / 3899

页数：4

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