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


Citation
Aparicio P A, Dawson J A, Islam M S, et al. (2018). Study of NaVOPO4 Polymorphs as Cathode Materials for Na-ion Batteries. Cardiff University. http://doi.org/10.17035/d.2018.0060727953



Access Rights: Data can be made freely available subject to attribution

Access Method: Click to email a request for this data to opendata@cardiff.ac.uk


Cardiff University Dataset Creators


Dataset Details

Publisher: Cardiff University

Date (year) of data becoming publicly available: 2018

Data format: ASCII

Estimated total storage size of dataset: Less than 100 megabytes

DOI : 10.17035/d.2018.0060727953

DOI URL: http://doi.org/10.17035/d.2018.0060727953


Description

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.

Research results based upon these data are published at http://doi.org/10.1021/acs.jpcc.8b07797


Keywords

Cathode materials, Density functional theory, Molecular dynamics, Sodium ion battery, Vanadyl phosphates

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Last updated on 2018-24-10 at 15:36