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

Dyfyniad
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


Hawliau Mynediad: Gall data fod ar gael yn rhad ac am ddim yn amodol ar briodoli
Dull Mynediad: I anfon cais i gael y data hwn, ebostiwch opendata@caerdydd.ac.uk

Crewyr y Set Ddata o Brifysgol Caerdydd

Manylion y Set Ddata
Cyhoeddwr: Cardiff University
Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2018
Fformat y data: ASCII
Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit
DOI: 10.17035/d.2018.0060727953

Disgrifiad

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



Allweddeiriau

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

Prosiectau Cysylltiedig

Diweddarwyd y tro diwethaf ar 2018-24-10 am 15:36