The influence of Cl doping on the structural, electronic properties and Li-ion migration of LiFePO4: A DFT study

被引：16

作者：

Zaki, N. H. M. ^{[1
,2
]}

Ahmad, S. I. ^{[3
]}

Sazman, F. N. ^{[2
]}

Badrudin, F. W. ^{[3
]}

Abdullah, A. L. A. ^{[3
]}

Taib, M. F. M. ^{[1
,2
]}

Hassan, O. H. ^{[1
,5
]}

Yahya, M. Z. A. ^{[1
,4
]}

机构：

[1] Univ Teknol MARA, Inst Sci, Ion Mat & Devices iMADE, Shah Alam 40450, Selangor, Malaysia

[2] Univ Teknol MARA, Fac Appl Sci, Shah Alam 40450, Selangor, Malaysia

[3] Univ Pertahanan Nas Malaysia, Ctr Def Fdn Studies, Kuala Lumpur 57000, Malaysia

[4] Univ Pertahanan Nas Malaysia, Fac Def Sci & Technol, Kuala Lumpur 57000, Malaysia

[5] Univ Teknol MARA, Fac Art & Design, Shah Alam 40450, Selangor, Malaysia

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2023年 / 1221卷

关键词：

Density functional theory; LiFePO4; Cl doping; Electronic properties; Migration energy; CATHODE MATERIALS; ELECTROCHEMICAL PROPERTIES; LITHIUM DIFFUSION; CRYSTAL-STRUCTURE; PHOSPHO-OLIVINES; 1ST-PRINCIPLES; PERFORMANCE; BATTERIES; LI2FESIO4; DENSITY;

D O I：

10.1016/j.comptc.2023.114029

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：

Modifying LiFePO4 with anion doping can improve the electrochemical performance of lithium-ion batteries. Here, theoretical work of Cl-doped LiFePO4 is performed using density functional theory (DFT) to calculate the structural, electronic properties and Li-ion migration. The substitution of chlorine for oxygen has expanded the LiFePO4 lattice due to the larger Cl- ions ionic radii. Cl doping also contributes to the band gap reduction, indicating the material exhibits better electronic conductivity. The migration energy for Li-ion migration has decreased from 0.838 eV to 0.709 eV upon Cl doping. These doping effects imply that LiFePO4 has improved the electrochemical performance of lithium-ion batteries.

引用

页数：6

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