A First-Principles Study of Anion Doping in LiFePO4 Cathode Materials for Li-Ion Batteries.
Chemphyschem
; 25(3): e202300756, 2024 Feb 01.
Article
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| MEDLINE
| ID: mdl-38010194
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 0.283â
eV from 0.572â
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.
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MEDLINE
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En
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Chemphyschem
Asunto de la revista:
BIOFISICA
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QUIMICA
Año:
2024
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Article