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

SONG Liubin; LI Anxian; XIAO Zhongliang; CHI Zhenzhen; CAO Zhong

doi:10.11949/0438-1157.20181187

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

Reviews and monographs | 更新时间：2026-07-24

- Application research status of first-principles in lithium-ion battery electrode materials
- CIESC Journal Vol. 70, Issue 6, Pages: 2051-2059(2019)
- 作者机构：
  
  长沙理工大学化学与生物工程学院，电力与交通材料保护湖南省重点实验室，湖南长沙 410114
- 作者简介：
- 基金信息：
- DOI：10.11949/0438-1157.20181187
  CLC： O 646
- Received：12 October 2018，
  
  Revised：2019-03-26，
  
  Online First：15 June 2020，
  
  Published：05 June 2019
- 稿件说明：
移动端阅览
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

SONG Liubin, LI Anxian, XIAO Zhongliang, CHI Zhenzhen, CAO Zhong. 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 DOI： 10.11949/0438-1157.20181187.

SONG Liubin, LI Anxian, XIAO Zhongliang, CHI Zhenzhen, CAO Zhong. Application research status of first-principles in lithium-ion battery electrode materials[J]. CIESC Journal, 2019, 70(6): 2051-2059 DOI： 10.11949/0438-1157.20181187.

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LiMO

(M=Ni

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

复合材料提供借鉴。

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

LiFePO

and layered oxide LiMO

(M=Ni

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

composites using the first principles.

关键词

Keywords

references

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