Insights into LiMXO4F (M-X = Al-P and Mg-S) as Cathode Coatings for High-Performance Lithium-Ion Batteries

Liu, Bo1,2; Shi, Xiaowen2; Gu, Lanhui3; Wen, Yufeng1; Sun, Xinyuan1; Ruan, Wen1; Zhou, Shenlin1; Jiang, Daguo1; Han, Xiang3; Zhang, Wenqing4,5; Shi, Siqi6

2022-09-01

10.1021/acsami.2c12732

ACS Applied Materials & Interfaces   影响因子和分区

1944-8244

1944-8252

Cathode coatings have received extensive attention due to their ability to delay electrochemical performance degradation in lithium-ion batteries. However, the development of cathode coatings possessing high ionic conductivity and good interfacial stability with cathode materials has proven to be a challenge. Here, we performed first-principles computational studies on the phase stability, thermodynamic stability, and ionic transport properties of LiMXO4F (M-X = Al-P and Mg-S) used as cathode coatings. We find that the candidate coatings are thermodynamically metastable and can be synthesized experimentally. The coating materials possess high oxidative stability, with the materials predicted to decompose above 4.2 V, suggesting that they have good electrochemical stability under a high-voltage cathode. In addition, the candidate coatings exhibit significant chemical stability when in contact with oxide cathodes. Finally, we have studied the Li-ion transport paths and migration barriers of LiMXO4F (M-X = Al-P and Mg-S) and calculated the low migration barriers to be 0.19 and 0.09 eV, respectively. Our findings indicate that LiMXO4F (M-X = Al-P and Mg-S) are promising cathode coatings, among which LiMXO4F has been experimentally confirmed. The theoretical cathode coating computational methods presented here can be extended to the solid-state battery

cathode coating lithium-ion batteries electrochemical stability chemical stability ionic transport

SCI

英语

其他

National Natural Science Foundation of China[12004145] ; Jiangxi Provincial Natural Science Foundation[20212BAB214032] ; Key Science and Technology Project of Jian City[20211015311] ; Science and Technology Research Project of Jiangxi Provincial Department of Education[GJJ201030] ; PhD Start-up Fund of Natural Science Foundation of Jinggangshan University[JZB2013]

Science & Technology - Other Topics ; Materials Science

Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary

WOS:000862391000001

AMER CHEMICAL SOC

Web of Science

1.Jinggangshan Univ, Coll Math & Phys, Jian 343009, Jiangxi, Peoples R China
2.Sci & Technol Innovat Dev Ctr, Jian 343006, Jiangxi, Peoples R China
3.Nanjing Forestry Univ, Coll Mat Sci & Engn, Nanjing 210037, Peoples R China
4.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Guangdong, Peoples R China
5.Southern Univ Sci & Technol, Shenzhen Inst Quantum Sci & Technol, Shenzhen 518055, Guangdong, Peoples R China
6.Shanghai Univ, Sch Mat Sci & Engn, Shanghai 200444, Peoples R China

Liu, Bo,Shi, Xiaowen,Gu, Lanhui,et al. Insights into LiMXO4F (M-X = Al-P and Mg-S) as Cathode Coatings for High-Performance Lithium-Ion Batteries[J]. ACS Applied Materials & Interfaces,2022.

Liu, Bo.,Shi, Xiaowen.,Gu, Lanhui.,Wen, Yufeng.,Sun, Xinyuan.,...&Shi, Siqi.(2022).Insights into LiMXO4F (M-X = Al-P and Mg-S) as Cathode Coatings for High-Performance Lithium-Ion Batteries.ACS Applied Materials & Interfaces.

Liu, Bo,et al."Insights into LiMXO4F (M-X = Al-P and Mg-S) as Cathode Coatings for High-Performance Lithium-Ion Batteries".ACS Applied Materials & Interfaces (2022).