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

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