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

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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...

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Bibliographic Details
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

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