Application research status of first-principles in lithium-ion battery electrode materials

doi:10.11949/0438-1157.20181187

Abstract

Abstract:

In the research of lithium-ion battery electrode materials, first-principles calculation can theoretically help explain the experimental results and provide a theoretical basis for the synthesis and performance improvement of materials. At present, the application of first-principles calculation in lithium-ion battery materials mainly concentrated in the positive electrode material, for example, LiFePO₄ and layered oxide LiMO₂ (M=Ni, Co, Mn, Al, etc.), for popular ternary materials, especially there was few research on the interface structure change of modified front-rear. The application of density functional theory in the electrode material operating voltage, electron conductivity, ion diffusivity, structural stability, lithium storage capacity and thermodynamic performance prediction were reviewed. The development of more concentrated research directions was elaborated and summarized, and it provided a reference for further study of LiNi _x Co _y Mn_1- _x _- _y O₂ composites using the first principles.

Key words: lithium-ion batteries, first-principles, density functional theory, cathode materials

摘要：

在锂离子电池电极材料研究中，第一性原理计算能在理论上协助解释实验结果，为材料的合成和性能改进提供理论依据。目前第一性原理计算在锂离子电池电极材料中的应用主要集中在正极材料磷酸铁锂和层状氧化物LiMO₂(M=Ni, Co, Mn, Al等)材料中，对热门三元材料，特别是三元材料改性前后界面结构变化的研究较少。围绕密度泛函理论，综述了其在电极材料工作电压、电子传导性和离子扩散性、结构稳定性、储锂容量的计算以及热力学性能预测及解释等方面的应用，对较为集中的研究方向的进展进行阐述和总结，为用第一性原理进一步研究LiNi _x Co _y Mn_1- _x _- _y O₂复合材料提供借鉴。

关键词: 锂离子电池, 第一性原理, 密度泛函理论, 正极材料

CLC Number:

O 646

Liubin SONG, Anxian LI, Zhongliang XIAO, Zhenzhen CHI, Zhong CAO. Application research status of first-principles in lithium-ion battery electrode materials[J]. CIESC Journal, 2019, 70(6): 2051-2059.

宋刘斌, 黎安娴, 肖忠良, 池振振, 曹忠. 第一性原理在锂离子电池电极材料中的应用研究[J]. 化工学报, 2019, 70(6): 2051-2059.

Figures/Tables 4

Fig.1 Applications of first principles calculations in electrode materials

Fig.2 Band gap of materials with different doping amount x of Co[51]

Fig.3 Li diffusion profile for undoped and Al-doped NCM-523 using PBE[52]

Fig.4 Atomic configurations for structure of LiMO2(a), where M= transition metals (Ni, Co,and Mn), and schematic structures for each of defects, Li vacancies (VLi)(b), oxygen vacancy(VO)(c), excess Ni (NiLi)(d), Li/Ni exchange (LiNi-NiLi)(e), and Ni migration (Nimig)(f)[63]

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