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Exploring Na_5M(PO_4)_2 F_2 (M=Cr,V) Frameworks as Superionic Cathode Materials for Sodium Ion Batteries Through A First Principles Approach

preprint
submitted on 10.03.2020 and posted on 10.03.2020 by Madhulika Mazumder, Swapan K. Pati
The rising needs to develop high-performance energy storage systems fuelled us to rationally design a system of frameworks Na5M(PO4)2F2 (M=Cr, v), which can find use as Superionic cathode materials for Sodium Ion Batteries.
The findings of the work provide a theoretical basis with respect to their thermodynamics as well as Na ion migration kinetics. In addition to DFT studies, we have also performed Ab-Initio Molecular Dynamics simulations to obtain a more realistic understanding of the systems at finite temperatures.
We believe that this work is novel and has contemporary relevance.

History

Email Address of Submitting Author

pati@jncasr.ac.in

Institution

JNCASR (Jawaharlal Nehru Centre for Advanced Scientific Research), Bangalore

Country

India

ORCID For Submitting Author

0000-0003-4690-5043

Declaration of Conflict of Interest

No competing financial interest

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