A comprehensive theoretical study of Li2FeSiO4 polymorphs as Li-ion batteries cathode materials: DFT evaluations

Kalantarian, Mohammad Mahdi; Asgari, Sirous

doi:10.30501/jamt.2018.91468

Document Type : Research Review Article

Authors

¹ Materials and Energy research Center (MERC), Imam Khomeini Blvd., Meshkindasht, Alborz, I.R. Iran.

² Department of Materials Science and Engineering, Sharif University of Technology, Azadi Ave., P.O. Box 11155-9466, Tehran, I.R. Iran.

https://doi.org/10.30501/jamt.2018.91468

Abstract

Li₂FeSiO₄ is one of the most promising cathode materials for application in high energy density Li-ion batteries. In order to evaluate the Li2FeSiO4 theoretically, its four known polymorphs are considered using density functional theory (DFT) framework. First, different DFT methods (LSDA/+U, GGA/+U) were employed for the best known polymorph (Pmn2₁) in two atomic-radial frame works (R_Fe=2.0 and R_Fe=1.75). Then, the results were compared by the experimentally published data in order to determine better atomic-radial framework for each DFT methods, i.e. LSDA(+U) and GGA(+U). The selected optimum methods were used for evaluation of the other polymorphs. Structural properties, structural stability after Li extraction, relative thermodynamic stability, theoretical voltage and electrical properties were calculated for all the polymorphs. In all these investigations polymorphs properties have been compared. Results showed structural stability of all polymorphs after extraction of one Li per formula. The most energetically stable polymorphs were determined to be P2₁/n and mod-Pmn2₁, respectively. Using the performed theoretical studies, we proposed a number of mechanisms to understand behaviors of the cathode material.

Keywords

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Journal of Advanced Materials and Technologies

A comprehensive theoretical study of Li2FeSiO4 polymorphs as Li-ion batteries cathode materials: DFT evaluations

References

References

Volume 7, Issue 2
July 2018
Pages 63-74

A comprehensive theoretical study of Li2FeSiO4 polymorphs as Li-ion batteries cathode materials: DFT evaluations

References

References

Volume 7, Issue 2July 2018Pages 63-74

Volume 7, Issue 2
July 2018
Pages 63-74