Are Fe-Li Antisite Defects Necessarily Detrimental to the Diffusion of Li + in LiFePO4/C?

Author:

Ren Xin,Guo Jianling,Liu Ruoxuan,Guo Hongyuan,Liang GuangchuanORCID

Abstract

The one-dimensional Li+ diffusion channel is the key factor restricting the rate performance and low-temperature performance of the LFP/C composites. By artificially creating a certain content of antisite defects, the Li+ in the LFP material can be diffused two-dimensionally. The LFP/C composites synthesized by the carbothermic reduction method at 700 °C have 3.77% Fe-Li antisite defects, showing higher rate performance, cycle performance, and discharge-specific capacity. The CV, EIS, and GITT tests show that the Li+ diffusion coefficient of LFP is the highest when the content of Fe-Li antisite defects is 3.77%. DFT calculation shows that the single pair of Fe-Li antisite defects is conducive to the two-dimensional diffusion of Li+, while the continuous two pairs of antisite defects greatly inhibit the diffusion of Li+ along the original [010] crystal direction.

Funder

the National Ministry of Science and Technology major special projects

Publisher

The Electrochemical Society

Subject

Materials Chemistry,Electrochemistry,Surfaces, Coatings and Films,Condensed Matter Physics,Renewable Energy, Sustainability and the Environment,Electronic, Optical and Magnetic Materials

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