Defect Chemistry, Sodium Diffusion and Doping Behaviour in NaFeO2 Polymorphs as Cathode Materials for Na-Ion Batteries: A Computational Study.

ABSTRACT: Minor metal-free sodium iron dioxide, NaFeO2, is a promising cathode material in sodium-ion batteries. Computational simulations based on the classical potentials were used to study the defects, sodium diffusion paths and cation doping behaviour in the α- and β-NaFeO2 polymorphs. The present simulations show good reproduction of both α- and β-NaFeO2. The most thermodynamically favourable defect is Na Frenkel, whereas the second most favourable defect is the cation antisite, in which Na and Fe exchange their positions. The migration energies suggest that there is a very small difference in intrinsic Na mobility between the two polymorphs but their migration paths are completely different. A variety of aliovalent and isovalent dopants were examined. Subvalent doping by Co and Zn on the Fe si

SUBMITTER: Kuganathan N 

PROVIDER: S-EPMC6803870 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature