Anion doping in LiCoO2 cathode materials for Li-ion batteries: a first-principles study

被引：7

作者：

Li, Bingyan ^{[1
]}

Liu, Wenhua ^{[1
]}

Zhu, Juxia ^{[1
]}

Zhou, Qinghua ^{[1
]}

Lv, Lu ^{[1
]}

Li, Huili ^{[2
]}

Hu, Wei ^{[3
]}

机构：

[1] Jiangxi Univ Technol, Nanchang 330098, Jiangxi, Peoples R China

[2] Jiangxi Univ Chinese Med, Nanchang 330004, Jiangxi, Peoples R China

[3] Yuzhang Normal Univ, Nanchang 330103, Jiangxi, Peoples R China

来源：

JOURNAL OF SOLID STATE ELECTROCHEMISTRY | 2022年 / 26卷 / 12期

关键词：

First-principles; Anion doping; Electronic structure; Li-ion batteries; HIGH-VOLTAGE;

D O I：

10.1007/s10008-022-05285-w

中图分类号：

O646 [电化学、电解、磁化学];

学科分类号：

081704 ;

摘要：

In this work, anion (F, Cl, and S)-doped LiCoO2 cathode materials were systematically investigated by using first-principles calculations. The results show that F doping can improve the electronic conductivity and stability. Cl doping is beneficial to improve the diffusion of Li-ions and electronic conductivity, but it is detrimental to the stability. S doping can enhance the diffusion of Li-ions and electronic conductivity. However, the intercalation potential of the anion-doped cathode decreases, as the density of states shifts towards the Fermi level. These results provide a theoretical basis for the study of anion-doped LiCoO2.

引用

页码：2743 / 2748

页数：6

共 25 条

[1] Properties of the Electrode Material LixCoO2
Bak, T.
Nowotny, J.
Rekas, M.
Sorrell, C. C.
Sugihara, S.
[J]. IONICS, 2000, 6 (1-2) : 92 - 106
[2] Conflicting roles of Na-doped layered cathode material LiCoO2 for Li-ion batteries
Chen, Yongzhong
Hu, Wei
Zhou, Qinghua
Li, Huili
[J]. JOURNAL OF SOLID STATE ELECTROCHEMISTRY, 2021, 25 (10-11) : 2565 - 2569
[3] Suppressing cation mixing and improving stability by F doping in cathode material LiNiO 2 for Li -ion batteries: First -principles study
Fang, Lingling
Wang, Ming
Zhou, Qinghua
Xu, Huihui
Hu, Wei
Li, Huili
[J]. COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 2020, 600
[4] The Li-Ion Rechargeable Battery: A Perspective
Goodenough, John B.
Park, Kyu-Sung
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2013, 135 (04) : 1167 - 1176
[5] High-throughput screening platform for solid electrolytes combining hierarchical ion-transport prediction algorithms
He, Bing
Chi, Shuting
Ye, Anjiang
Mi, Penghui
Zhang, Liwen
Pu, Bowei
Zou, Zheyi
Ran, Yunbing
Zhao, Qian
Wang, Da
Zhang, Wenqing
Zhao, Jingtai
Adams, Stefan
Avdeev, Maxim
Shi, Siqi
[J]. SCIENTIFIC DATA, 2020, 7 (01)
[6] Formation and thermodynamic stability of oxygen vacancies in typical cathode materials for Li-ion batteries: Density functional theory study
Hu, Wei
Wang, Hewen
Luo, Wenwei
Xu, Bo
Ouyang, Chuying
[J]. SOLID STATE IONICS, 2020, 347
[7] Mg-Pillared LiCoO2: Towards Stable Cycling at 4.6 V
Huang, Yangyang
Zhu, Yongcheng
Fu, Haoyu
Ou, Mingyang
Hu, Chenchen
Yu, Sijie
Hu, Zhiwei
Chen, Chien-Te
Jiang, Gang
Gu, Hongkai
Lin, He
Luo, Wei
Huang, Yunhui
[J]. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2021, 60 (09) : 4682 - 4688
[8] Improved electrochemical performances of LiM0.05Co0.95O1.95F0.05 (M = Mg, Al, Zr) at high voltage
Jung, Hun-Gi
Gopal, Nulu Venu
Prakash, Jai
Kim, Dong-Won
Sun, Yang-Kook
[J]. ELECTROCHIMICA ACTA, 2012, 68 : 153 - 157
[9] Effects of Cl doping on the structural and electrochemical properties of high voltage LiMn1.5Ni0.5O4 cathode materials for Li-ion batteries
Kim, Won-Keun
Han, Dong-Wook
Ryu, Won-Hee
Lim, Sung-Jin
Eom, Ji-Yong
Kwon, Hyuk-Sang
[J]. JOURNAL OF ALLOYS AND COMPOUNDS, 2014, 592 : 48 - 52
[10] Conflicting Roles of Anion Doping on the Electrochemical Performance of Li-Ion Battery Cathode Materials
Kong, Fantai
Liang, Chaoping
Longo, Roberto C.
Yeon, Dong-Hee
Zheng, Yongping
Park, Jin-Hwan
Doo, Seok-Gwang
Cho, Kyeongjae
[J]. CHEMISTRY OF MATERIALS, 2016, 28 (19) : 6942 - 6952

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