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Predicting electrochemical properties and ionic diffusion in Na2+2xMn2-x(SO4)(3): crafting a promising high voltage cathode material
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2016 (English)In: Journal of Materials Chemistry A, ISSN 2050-7488, Vol. 4, no 2, 451-457 p.Article in journal (Refereed) PublishedText
Abstract [en]

Sodium ion batteries have emerged as a good alternative to lithium based systems due to their low cost of production. In this scenario, the search for higher voltage, sodium cathodes results in a new promising alluaudite structure Na2+2xMn2-x(SO4)(3). The structural, electronic and Na diffusion properties along with defects have been reported in this investigation within the framework of density functional theory. A band gap of 3.61 eV has been computed and the average deintercalation potential is determined to be 4.11 V vs. Na/Na+. A low concentration of anti-site defects is predicted due to their high formation energy. The biggest issue for the ionic diffusion in the Na2+2xMn2-x(SO4)(3) crystal structure is revealed to be the effect of Mn vacancies increasing the activation energy of Na+ ions that hop along the [001] equilibrium positions. This effect leads to activation energies of almost the same high values for the ionic hop through the [010] direction characterizing a 2D like ionic diffusion mechanism in this system.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2016. Vol. 4, no 2, 451-457 p.
National Category
Materials Chemistry
URN: urn:nbn:se:kth:diva-180972DOI: 10.1039/c5ta08114aISI: 000367272800014ScopusID: 2-s2.0-84951768867OAI: diva2:898590

QC 20160128

Available from: 2016-01-28 Created: 2016-01-26 Last updated: 2016-01-29Bibliographically approved

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Ahuja, Rajeev
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