A First-Principles Study on the Structure and Electronic Structure of Ti-Doped Spinel LiMn2O4 for Li-Ion Batteries

被引：10

作者：

Ma, Yaoyao ^{[1
]}

Lv, Lu ^{[1
]}

Dai, Yuwen ^{[1
]}

Zhou, Qinghua ^{[1
]}

Cheng, Jinming ^{[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 ELECTRONIC MATERIALS | 2022年 / 51卷 / 01期

关键词：

Lithium-ion batteries; Ti doping; spinel LiMn2O4; electronic structure; LITHIUM; LIXMN2O4;

D O I：

10.1007/s11664-021-09293-w

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

In this work, a systematic theoretical study on Ti-doped LiMn2O4 is performed to investigate their structure and electrochemical properties based on spin-polarized GGA + U calculations. The findings show that the dopant Ti exists in the form of a tetravalent valence cation in the doping system, which can stabilize the spinel framework, increase the volume of the unit cell, facilitate the diffusion of lithium ions and enhance intercalation voltage. This study gives an insight into the microscopic mechanism of Ti-doping to enhance the performance of LiMn2O4 as a cathode material and promotes the development of lithium-ion power batteries based on LiMn2O4.

引用

页码：77 / 83

页数：7

共 27 条

[1] Effects of doping high-valence transition metal (V, Nb and Zr) ions on the structure and electrochemical performance of LIB cathode material LiNi0.8Co0.1Mn0.1O2 [J].

Chen, Yan-Hui ;

Zhang, Jing ;

Li, Yi ;

Zhang, Yong-Fan ;

Huang, Shu-Ping ;

Lin, Wei ;

Chen, Wen-Kai .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021, 23 (19) :11528-11537

[2] The Li-Ion Rechargeable Battery: A Perspective [J].

Goodenough, John B. ;

Park, Kyu-Sung .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2013, 135 (04) :1167-1176

[3] Challenges for Rechargeable Li Batteries [J].

Goodenough, John B. ;

Kim, Youngsik .

CHEMISTRY OF MATERIALS, 2010, 22 (03) :587-603

[4] Electronic structure, magnetic, and cohesive properties of LixMn2O4:: Theory -: art. no. 174408 [J].

Grechnev, GE ;

Ahuja, R ;

Johansson, B ;

Eriksson, O .

PHYSICAL REVIEW B, 2002, 65 (17) :1-7

[5] Adsorption of propylene carbonate on the LiMn2O4 (100) surface investigated by DFT plus U calculations* [J].

Hu, Wei ;

Luo, Wenwei ;

Wang, Hewen ;

Ouyang, Chuying .

CHINESE PHYSICS B, 2021, 30 (03)

[6] Formation and thermodynamic stability of oxygen vacancies in typical cathode materials for Li-ion batteries: Density functional theory study [J].

Hu, Wei ;

Wang, Hewen ;

Luo, Wenwei ;

Xu, Bo ;

Ouyang, Chuying .

SOLID STATE IONICS, 2020, 347

[7] Characterization of Al-doped spinel LiMn2O4 thin film cathode electrodes prepared by liquid source misted chemical deposition (LSMCD) technique [J].

Kim, KW ;

Lee, SW ;

Han, KS ;

Chung, HJ ;

Woo, SI .

ELECTROCHIMICA ACTA, 2003, 48 (28) :4223-4231

[8] Observation of the crystal-field splitting related to the Mn-3d bands in spinel-LiMn2O4 films by optical absorption [J].

Kushida, K ;

Kuriyama, K .

APPLIED PHYSICS LETTERS, 2000, 77 (25) :4154-4156

[9] First-Principles Modeling of Mn(II) Migration above and Dissolution from LixMn2O4 (001) Surfaces [J].

Leung, Kevin .

CHEMISTRY OF MATERIALS, 2017, 29 (06) :2550-2562

[10] Approaching the capacity limit of lithium cobalt oxide in lithium ion batteries via lanthanum and aluminium doping [J].

Liu, Qi ;

Su, Xin ;

Lei, Dan ;

Qin, Yan ;

Wen, Jianguo ;

Guo, Fangmin ;

Wu, Yimin A. ;

Rong, Yangchun ;

Kou, Ronghui ;

Xiao, Xianghui ;

Aguesse, Frederic ;

Bareno, Javier ;

Ren, Yang ;

Lu, Wenquan ;

Li, Yangxing .

NATURE ENERGY, 2018, 3 (11) :936-943

← 1 2 3 →