First Principle Study of Na₃V₂(PO₄)₂F₃ for Na Batteries Application and Experimental Investigation

摘要

In this paper, we used first principle calculation and experimental investigation for exploring theapplication of Na3V2(PO4)2F3. The influence of insertion and extraction of Na was investigated usingXRD analysis. Results indicated the Na3V2(PO4)2F3 owing a stable lattice structure with unit cello volume. The desodiated phase of the Na3V2(PO4)2F3 could remain a stable state until 700 C, whichprovide an excellent stability for battery electrode fabrication. The experimental study showed theNa3V2(PO4)2F3 could serve as an excellent candidate for rechargeable Na battery fabrication.