Theoretical investigation of Li2MnSiO4 as a cathode material for Li-ion batteries: a DFT study

被引：75

作者：

Kalantarian, Mohammad Mahdi ^{[1
,2
]}

Asgari, Sirous ^{[1
]}

Mustarelli, Piercarlo ^{[2
]}

机构：

[1] Sharif Univ Technol, Dept Mat Sci & Engn, Tehran, Iran

[2] Univ Pavia, Dept Chem, I-27100 Pavia, Italy

来源：

JOURNAL OF MATERIALS CHEMISTRY A | 2013年 / 1卷 / 08期

关键词：

ELECTROCHEMICAL PERFORMANCE; LI2FESIO4; POLYMORPHS; CRYSTAL-STRUCTURE; LI2MSIO4; M; MN; FE; CO;

D O I：

10.1039/c2ta01363k

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：

Transition metal lithium orthosilicates are of interest as cathode materials for lithium batteries. Density functional theory (DFT) calculations were performed to evaluate the structural and electrochemical properties of the different polymorphs of Li2MnSiO4. Our computational studies predict superior properties for the Pmn2(1) polymorph even after extraction of two Li per formula unit. We state that the shortcomings observed for Li2MnSiO4 as a cathode are caused by two mechanisms. Switching of the magnetic state occurs during the first cycles. The subsequent transition, under delithiated conditions, from the Pmn2(1) or Pmnb polymorphs to the electrochemically weakest P2(1)/n polymorph is the second mechanism that may gradually lead to electrochemical and structural collapse. A comparison with companion data obtained on Li2FeSiO4 is also made.

引用

页码：2847 / 2855

页数：9

共 30 条

[1] Synthesis and improved electrochemical properties of Li2MnSiO4 cathodes [J].