About this Abstract |
Meeting |
2020 TMS Annual Meeting & Exhibition
|
Symposium
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2020 Technical Division Student Poster Contest
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Presentation Title |
SPG-25: Structural and Electrochemical Properties of Na3V2(PO4)2F3 as Cathode Materials for Hybrid-ion Batteries using First Principles Calculation |
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 because of 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 means of ab-initio calculations. This case by case study has not been previously reported, and only a few previous works focused on the complicated phase transformation during cycling by the in-situ experiment. 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 using computational thermodynamics are compared with available experimental data to realize 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? |
Undecided |