The influence of Cl doping on the structural, electronic properties and Li-ion migration of LiFePO4: A DFT study
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 chlorin...
| Published in: | Computational and Theoretical Chemistry |
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| Main Author: | |
| Format: | Article |
| Language: | English |
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Elsevier B.V.
2023
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| 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 |
| Summary: | 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. |
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| ISSN: | 2210271X |
| DOI: | 10.1016/j.comptc.2023.114029 |