The influence of Cl doping on the structural, electronic properties and Li-ion migration of LiFePO4: A DFT study

• Published in: Computational and Theoretical Chemistry
• Main Author: Zaki N.H.M.; Ahmad S.I.; Sazman F.N.; Badrudin F.W.; Abdullah A.L.A.; Taib M.F.M.; Hassan O.H.; Yahya M.Z.A.
• Format: Article
• Language: English
• Published: Elsevier B.V. 2023
• Online Access: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85146258954&doi=10.1016%2fj.comptc.2023.114029&partnerID=40&md5=596b5e0f420ce7e42918b6d556f75873

Modifying LiFePO4 with anion doping can improve the electrochemical performance of lithium-ion batteries. Here, theoretical work of Cl-doped LiFePO4 is performed using density functional theory (DFT) to calculate the structural, electronic properties and Li-ion migration. The substitution of chlorine for oxygen has expanded the LiFePO4 lattice due to the larger Cl- ions ionic radii. Cl doping also contributes to the band gap reduction, indicating the material exhibits better electronic conductivity. The migration energy for Li-ion migration has decreased from 0.838 eV to 0.709 eV upon Cl doping. These doping effects imply that LiFePO4 has improved the electrochemical performance of lithium-ion batteries. © 2023 Elsevier B.V.