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A First-Principles Study of Anion Doping in LiFePO4 Cathode Materials for Li-Ion Batteries
Ziwei Wang1, Xiangpeng Kong2, Zhiwei Fan2
1School of Chemistry, Engineering Research Center of Energy Storage Materials and Devices of Ministry of Education, State Key Laboratory of Electrical Insulation and Power Equipment, National Innovation Platform (Center) for Industry-Education Integration of Energy Storage Technology, Xi'an Jiaotong University, Xi'an, 710049, China.
Abstract:
Doping anions into LiFePO4 can improve the electrochemical performance of lithium-ion batteries. In this study, structures, electronic properties and Li-ion migration of anion (F- , Cl- , and S2- ) doping into LiFePO4 were systematically investigated by means of density functional theory calculations. Anion substitution for oxygen atoms leads to an expansion of the LiFePO4 lattice, significantly facilitating Li-ion diffusion. For Cl- and F- anion doped into LiFePO4 , the energy barrier of Li-ion migration gets lowered to 0.209 eV and 0.283 eV from 0.572 eV. The introduction of anions narrows the forbidden band of LiFePO4 , enhancing its electronic conductivity. This work pays a way towards the rational design of high-performance lithium-ion batteries.
