First Principles Study on Structural and Electronic Properties of LiFeSO₄F Cathode Material for Lithium Ion Batteries

Abstract:

One of the fluorosulphate family cathode materials viz. LiFeSO₄F is investigated by means of first principle calculation. The effects of lithium extraction on the electronic and structural properties in lithiated and delithiated phases were studied. It can be noted that the iono-covalency particularly in the M-X bond (M=transition metal, X= ligand) has played an important role to determine the redox potential instead of electronegativity. Therefore, the bond length (BL) and bond order (BO) are calculated to depict the ionic and covalent characters of the materials.

• Periodical: Advanced Materials Research (Volume 1107)
• Pages: 508-513
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.1107.508
• Online since: June 2015
• Authors: Fadhlul Wafi Badrudin, Mohd Sazwan Affendi Rasiman, M.F.M. Taib, Nur Hafiz Hussin, Oskar Hasdinor Hassan, Muhd Zu Azhan Yahya*
• Keywords: CASTEP, Cathode Material, Density Functional Theory (DFT), Lithium-Ion Battery

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