Defect Chemistry and Na-Ion Diffusion in NaFe(PO) Cathode Material

Overview

Journal Materials (Basel)

Publisher MDPI

Date 2019 Apr 28

PMID 31027175

Citations 3

Authors

Navaratnarajah Kuganathan

Alexander Chroneos

Affiliations

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Abstract

In this work, we employ computational modeling techniques to study the defect chemistry, Na ion diffusion paths, and dopant properties in sodium iron phosphate [NaFe(PO)] cathode material. The lowest intrinsic defect energy process (0.45 eV/defect) is calculated to be the Na Frenkel, which ensures the formation of Na vacancies required for the vacancy-assisted Na ion diffusion. A small percentage of Na-Fe anti-site defects would be expected in NaFe(PO) at high temperatures. Long-range diffusion of Na is found to be low and its activation energy is calculated to be 0.45 eV. Isovalent dopants Sc, La, Gd, and Y on the Fe site are exoergic, meaning that they can be substituted experimentally and should be examined further. The formation of Na vacancies and Na interstitials in this material can be facilitated by doping with Zr on the Fe site and Si on the P site, respectively.

Citing Articles

Defects, diffusion and dopants in LiSnO.

Kuganathan N, Solovjov A, Vovk R, Chroneos A Heliyon. 2021; 7(7):e07460.

PMID: 34278035 PMC: 8264606. DOI: 10.1016/j.heliyon.2021.e07460.

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

Kuganathan N, Kelaidis N, Chroneos A Materials (Basel). 2019; 12(19).

PMID: 31590230 PMC: 6803870. DOI: 10.3390/ma12193243.

Defects, Diffusion, and Dopants in LiTiO: Atomistic Simulation Study.

Kuganathan N, Ganeshalingam S, Chroneos A Materials (Basel). 2019; 12(18).

PMID: 31487892 PMC: 6766017. DOI: 10.3390/ma12182851.

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