Structural stability and ion migration of Li2MnO3 cathode material under high pressures

doi:10.1088/1674-1056/ace2b1

中国物理B ›› 2023, Vol. 32 ›› Issue (12): 126101-126101.doi: 10.1088/1674-1056/ace2b1

Structural stability and ion migration of Li₂MnO₃ cathode material under high pressures

Ze-Ren Xie(谢泽仁)¹, Si-Si Zhou(周思思)², Bei-Bei He(贺贝贝)¹, Huan-Wen Wang(王欢文)¹, Yan-Sheng Gong(公衍生)¹, Jun Jin(金俊)¹, Xiang-Gong Zhang(张祥功)², and Rui Wang(汪锐)^1,†

1 Faculty of Materials Science and Chemistry, China University of Geosciences, Wuhan 430074, China;
2 Wuhan Institute of Marine Electric Propulsion, Wuhan 430064, China

收稿日期:2023-04-13 修回日期:2023-06-16 接受日期:2023-06-29 出版日期:2023-11-14 发布日期:2023-11-22
通讯作者: Rui Wang E-mail:wangrui@cug.edu.cn
基金资助:
Project supported by the Research on High Power Flexible Battery in All Sea Depth, China (Grant No.2020-XXXX-XX-246-00).

Structural stability and ion migration of Li₂MnO₃ cathode material under high pressures

1 Faculty of Materials Science and Chemistry, China University of Geosciences, Wuhan 430074, China;
2 Wuhan Institute of Marine Electric Propulsion, Wuhan 430064, China

Received:2023-04-13 Revised:2023-06-16 Accepted:2023-06-29 Online:2023-11-14 Published:2023-11-22
Contact: Rui Wang E-mail:wangrui@cug.edu.cn
Supported by:
Project supported by the Research on High Power Flexible Battery in All Sea Depth, China (Grant No.2020-XXXX-XX-246-00).

摘要/Abstract

摘要： Some special fields, such as deep-sea exploration, require batteries and their electrode materials to withstand extremely high pressure. As the cathode material has the highest energy density, Li-excess Mn-based materials are also likely to be utilized in such an environment. However, the effect of pressure on the crystal structure and migration barrier of this kind of material is still not clear at present. Therefore, in this study, we investigate the properties of the matrix material of Li-excess Mn-based material, Li₂MnO₃, under high pressure. The equation of state, bulk modulus, and steady-state volume of Li₂MnO₃ are predicted by the method of first principles calculation. The calculations of unit cells at different pressures reveal that the cell parameters suffer anisotropic compression under high pressure. During compression, Li-O bond is more easily compressed than Mn-O bond. The results from the climbing image nudged elastic band (CINEB) method show that the energy barrier of Li⁺ migration in the lithium layer increases with pressure increasing. Our study can provide useful information for utilizing Li-excess Mn-based materials under high pressure.

关键词: lithium-ion battery, Li₂MnO₃, high pressure, DFT computation

Abstract: Some special fields, such as deep-sea exploration, require batteries and their electrode materials to withstand extremely high pressure. As the cathode material has the highest energy density, Li-excess Mn-based materials are also likely to be utilized in such an environment. However, the effect of pressure on the crystal structure and migration barrier of this kind of material is still not clear at present. Therefore, in this study, we investigate the properties of the matrix material of Li-excess Mn-based material, Li₂MnO₃, under high pressure. The equation of state, bulk modulus, and steady-state volume of Li₂MnO₃ are predicted by the method of first principles calculation. The calculations of unit cells at different pressures reveal that the cell parameters suffer anisotropic compression under high pressure. During compression, Li-O bond is more easily compressed than Mn-O bond. The results from the climbing image nudged elastic band (CINEB) method show that the energy barrier of Li⁺ migration in the lithium layer increases with pressure increasing. Our study can provide useful information for utilizing Li-excess Mn-based materials under high pressure.

Key words: lithium-ion battery, Li₂MnO₃, high pressure, DFT computation

中图分类号: (Structure of bulk crystals)

61.50.-f

82.47.Aa (Lithium-ion batteries) 91.60.Gf (High-pressure behavior) 31.15.-p (Calculations and mathematical techniques in atomic and molecular physics)

Ze-Ren Xie(谢泽仁), Si-Si Zhou(周思思), Bei-Bei He(贺贝贝), Huan-Wen Wang(王欢文), Yan-Sheng Gong(公衍生), Jun Jin(金俊), Xiang-Gong Zhang(张祥功), and Rui Wang(汪锐). Structural stability and ion migration of Li₂MnO₃ cathode material under high pressures[J]. 中国物理B, 2023, 32(12): 126101-126101.

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Structural stability and ion migration of Li₂MnO₃ cathode material under high pressures

Structural stability and ion migration of Li₂MnO₃ cathode material under high pressures

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