First-principles investigation of Li ion diffusion in Li2FeSiO4

被引：29

作者：

Araujo, Rafael B. ^{[1
,2
,3
]}

Scheicher, Ralph H. ^{[2
]}

de Almeida, J. S. ^{[1
]}

Ferreira da Silva, A. ^{[1
]}

Ahuja, Rajeev ^{[2
,3
]}

机构：

[1] Univ Fed Bahia, Inst Fis, BR-40210340 Salvador, BA, Brazil

[2] Uppsala Univ, Dept Phys & Astron, Condensed Matter Theory Grp, SE-75120 Uppsala, Sweden

[3] Royal Inst Technol KTH, Dept Mat & Engn, SE-10044 Stockholm, Sweden

来源：

SOLID STATE IONICS | 2013年 / 247卷

关键词：

Lithium diffusion; Batteries; DFT; BATTERY CATHODE MATERIAL; AB-INITIO; ELECTROCHEMICAL PERFORMANCE; LI2MNSIO4; STABILITY; MN; FE; NI; CO;

D O I：

10.1016/j.ssi.2013.05.020

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：

We have studied the Li-ion migration and the electrochemical performance of Li2FeSiO4 in the monoclinic crystal structure with P2(1) symmetry and the related delithiated system LiFeSiO4. For this purpose, the framework of the density functional theory within the generalized gradient approximation in conjunction with the climbing image nudged elastic band method was used. Addition of the Hubbard term was also considered in the Kohn-Sham Hamiltonian to better model the d electrons of the metal ions in this material. The calculated activation energies for Li ion migration are found to decrease by around 20% with the Hubbard term inclusion in the chosen diffusion pathways of Li2FeSiO4. Regarding the delithiated structure, the activation energies were found to be sensitive to the Hubbard term addition, however no general behavior such as in the lithiated structure was found. Furthermore, the diffusion coefficients were calculated considering temperatures of 300 K, 500 K, and 700 K. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：8 / 14

页数：7

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