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Mechanistic study of Na-ion diffusion and small polaron formation in Krohnkite Na2Fe(SO4)(2)center dot 2H(2)O based cathode materials
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik. Uppsala University, Sweden.
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2017 (engelsk)Inngår i: Journal of Materials Chemistry A, ISSN 2050-7488, Vol. 5, nr 41, s. 21726-21739Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Krohnkite-type Na2Fe(SO4)(2)center dot 2H(2)O mineral is a sustainable and promising polyanionic cathode that has been experimentally found to offer a high redox potential (3.25 V vs. Na/Na+) along with fast-ion diffusion and high reversibility. Owing to the structural complexity, Na+ diffusion was assumed to occur along a convoluted channel along the b-axis. However, theoretical work related to this material still appears missing to support that statement. In this work, DFT+U calculations have been performed with the primary aim to unveil the Na+ diffusion mechanism in this material. The electronic structure and charge transfer are also envisaged to reveal evidence of Fe2+/3+ redox reaction and a vital role of structural H2O. Based on formation energies of this material with varied Na concentration, a calculated voltage profile is determined to show two voltage plateaus at 4.81 and 3.51 V, corresponding to experimental results. Nudged elastic band calculation reveals that Na+ diffusion is primarily occuring in the [01 (1) over bar] direction with a moderate ionic mobility due to the structural distortion induced during migration, suggesting the possibility of defect-assisted diffusion. Intriguingly, the formation of small hole polarons is first observed, and could play a key role in the electronic conduction of this material.

sted, utgiver, år, opplag, sider
ROYAL SOC CHEMISTRY , 2017. Vol. 5, nr 41, s. 21726-21739
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URN: urn:nbn:se:kth:diva-217410DOI: 10.1039/c7ta04508eISI: 000413734800014Scopus ID: 2-s2.0-85032358182OAI: oai:DiVA.org:kth-217410DiVA, id: diva2:1159000
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QC 20171121

Tilgjengelig fra: 2017-11-21 Laget: 2017-11-21 Sist oppdatert: 2017-11-21bibliografisk kontrollert

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