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Meeting 2020 TMS Annual Meeting & Exhibition
Symposium Phase Stability, Phase Transformations, and Reactive Phase Formation in Electronic Materials XIX
Presentation Title An ab initio study on the structural and electrochemical propeties of Na3V2(PO4)2F3 as cathode materials for hybrid-ion batteries
Author(s) Kuei-Hsi Chen, Ngoc Thanh Thuy Tran, Shih-kang Lin
On-Site Speaker (Planned) Kuei-Hsi Chen
Abstract Scope Na3V2(PO4)2F3, one type of sodium-vanadium fluorophosphates, is considered as a promising cathode material for Na-ion batteries and hybrid Na/Li-ion batteries due to their low cost, cycling stability, and high working potentials. In this work, the stoichiometric Na3V2(PO4)2F3 with various space group structures have been successfully optimized by mean of ab-initio calculations. This has not been previously reported so far due to the complicated phase transformation during cycling according to the in-situ experiment result. The optimistic models of Na3V2(PO4)2F3 are further investigated with different ratios of Na and Li intercalation/deintercalation in the Na sites. The calculated charge and discharge curves under different state of charge by the use of computational thermodynamics are compared with available experimental data to fulfill the reaction pathway and cycling mechanism for hybrid-ion batteries application. This work is expected to provide a better understanding on the complex Na3V2(PO4)2F3 structure as well its electrochemical properties.
Proceedings Inclusion? Planned: Supplemental Proceedings volume

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