Sodium-ion diffusion mechanisms in the low cost high voltage cathode material Na(2+δ)Fe(2-δ/2)(SO4)3

Physical Chemistry Chemical Physics : PCCP
L L WongStefan Adams

Abstract

Bond-valence site energy modelling, classical molecular dynamics and DFT simulations were employed to clarify Na(+) ion migration in monoclinic Na2+δFe2-δ/2(SO4)3, the recently reported first representative of a new promising class of alluaudite-type high voltage cathode materials for sodium-ion batteries. Empirical potential parameters derived from our softBV bond valence parameter set reproduce experimental unit-cell parameters. Migration energy barrier calculations based on both these empirical and on ab initio approaches consistently show a strongly anisotropic and fairly fast Na(+) ion mobility along partially occupied Na(3) channels in the c-direction. Nominally fully occupied Na(1) sites are attached to these paths with a moderate activation energy as sources of mobile ions. At elevated temperatures separate parallel Na(2) channels contribute to the ionic conductivity. As such one-dimensional pathways are highly vulnerable to blocking by structural defects, the experimentally observed favourable rate performance can only be understood as a consequence of cross-linking of the channels to a more robust higher-dimensional migration pathway network. Our static and dynamic bond valence pathway models for representative local ...Continue Reading

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Citations

Oct 7, 2015·Langmuir : the ACS Journal of Surfaces and Colloids·H ChenA Amirfazli
Jun 9, 2015·Physical Chemistry Chemical Physics : PCCP·Hao Min ChenStefan Adams
Mar 2, 2017·Physical Chemistry Chemical Physics : PCCP·Lee Loong WongStefan Adams
May 11, 2017·The Journal of Organic Chemistry·Yu HuYiwang Chen
Apr 27, 2018·Physical Chemistry Chemical Physics : PCCP·Delyana M MarinovaRadostina K Stoyanova
Jun 23, 2018·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Sudip ChakrabortyRajeev Ahuja
Nov 8, 2017·Acta Crystallographica. Section C, Structural Chemistry·Ridha Ben Smail, Mohamed Faouzi Zid
Aug 9, 2020·Materials·Alain Mauger, Christian M Julien
Apr 21, 2017·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Maxim Shishkin, Hirofumi Sato
Jul 30, 2019·ACS Applied Materials & Interfaces·Teeraphat WatcharatharapongRajeev Ahuja

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