First‐Principles Investigations of Lithium Manganese Phosphate Cathode Materials: Advances and Prospects

Author:

Jie Mengling12,Han Xianying12,Chen Tongtong12,Guo Zhiwu12,Li Jiangang12ORCID,He Xiangming3ORCID

Affiliation:

1. College of New Materials and Chemical Engineering Beijing Institute of Petrochemical Technology Beijing 102617 China

2. Beijing Key Laboratory of Fuels Cleaning and Advanced Catalytic Emission Reduction Technology Beijing 102617 China

3. Institute of Nuclear & New Energy Technology Tsinghua University Beijing 100084 China

Abstract

Lithium manganese phosphate (LiMnPO4) has been considered as promising cathode material for electric vehicles and energy storage. However, its durability and capability still face challenges. The first‐principles calculations are a powerful tool to explore the fundamentals of LiMnPO4 cathode materials. Hereby, the recent advances and prospects in the application of first‐principles calculations boosting LiMnPO4 cathode material for lithium‐ion batteries are analyzed and reviewed. Based on the results from density functional theory calculation and experimental research verification, the micromechanism research progress of the influence of ion doping on the electronic conductivity, lithium‐ion diffusion, working voltage, and stability of LiMnPO4 are summarized in detail. On top of a brief outlook, further elaboration is made on the direction of continuing relevant research.

Funder

Ministry of Science and Technology of the People's Republic of China

National Natural Science Foundation of China

Beijing Municipal Commission of Education

Publisher

Wiley

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