Defect chemistry and Na-ion diffusion in the Na3Fe2(PO4)3 cathode material
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Supporting information
Published version
Author(s)
Kuganathan, Navaratnarajah
Chroneos, Alexander
Type
Journal Article
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 [Na3Fe2(PO4)3] 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 Na3Fe2(PO4)3 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.
Date Issued
2019-04-25
Date Acceptance
2019-04-24
Citation
Materials, 2019, 12 (8)
ISSN
1996-1944
Publisher
MDPI
Journal / Book Title
Materials
Volume
12
Issue
8
Copyright Statement
© 2019 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access
article distributed under the terms and conditions of the Creative Commons Attribution
(CC BY) license (http://creativecommons.org/licenses/by/4.0/).
article distributed under the terms and conditions of the Creative Commons Attribution
(CC BY) license (http://creativecommons.org/licenses/by/4.0/).
Subjects
Science & Technology
Technology
Materials Science, Multidisciplinary
Materials Science
Na3Fe2(PO4)(3)
defects
Na-ion diffusion
dopant
atomistic simulation
LITHIUM TRANSPORT
PHOSPHO-OLIVINES
SELF-DIFFUSION
SODIUM
PARAMETERS
BATTERIES
MOBILITY
DOPANTS
PROGRAM
SIZE
Na-ion diffusion
Na3Fe2(PO4)3
atomistic simulation
defects
dopant
03 Chemical Sciences
09 Engineering
Publication Status
Published
Article Number
ARTN 1348