Abstrakt

A structural and vibrational investigation on a material for sodium-ion batteries, the NASICON-type Na3V2(PO4)3 compound based on Ab-Initio calculations

MarÃ?Â?a J.Marquez, MarÃ?Â?a B.Marquez, MarÃ?Â?a F.Ladetto, Silvia A.Brandam

Here, a structural and vibrational investigation on a material for sodium-ion batteries, NASICON-type based on Ab-Initio calculations in gas and aqueous solution phases is reported. The increase of the molar volume for NASICON in solution justifies the highermobility of theNa+ ions in the three-dimensional framework. TheNBO results shows the high stability of NASICON and their anion in both media while the AIM calculations re-veals the nature ionic of both species. The gap energies evidence the higher reactivity ofNASICON, as compared with their anion. The force fields, force constants and complete assignments for both species are reported.