Study of NaVOPO4 Polymorphs as Cathode Materials for Na-ion Batteries

Rechargeable sodium-ion batteries have gained considerable interest as potential alternatives to lithium-ion batteries, owing to their low cost and the wide abundance of sodium. Vanadium phosphates have shown high energy densities as cathode materials, but their Na-ion transport and cation doping properties are not as yet fully understood. Here, we have combined density functional theory calculations and molecular dynamics techniques to study the diffusion, electronic properties and cation doping behaviour of the a-, b- and aI-NaVOPO4 polymorphs. The data described here are ASCII files containing the diffusion coefficients of the three polymorphs at different temperatures and the computed voltage of the doped compounds. Calculations were carried out using the Vienna Ab-initio Simulation Package (VASP) and the LAMMPS code.