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Rhombohedral (R$^{\bar{3}}$) Prussian White as Cathode Material: An Ab‐initio Study

Baumgart, Sebastian 1; Sotoudeh, Mohsen 1; Groß, Axel 1
1 Post Lithium Storage (POLiS), Karlsruher Institut für Technologie (KIT)

Abstract:

Prussian Whites (PW) have gained attention for their potential application as high energy density cathodes in Na-ion batteries. However, the rhombohedral phase of this compound still remains elusive. This study addresses the electronic and structural properties of the rhombohedral host material, as well as its ionic conductivity. Using periodic density functional theory calculations, we identified the critical factors that determine the sodium-ion site preference and their ionic mobility. Specifically, the significant role of octahedral tilting and trigonal distortions of the structure have been highlighted. The study shows that the competition between coordination and bond length governs the Na site preference in the rhombohedral phase upon distortion. The results furthermore suggest that the redox activity is dominated by the transition metals. These findings provide insight into the fundamental mechanisms underlying ionic conductivity in solid hosts and could help enhance ion transport in battery electrodes.


Verlagsausgabe §
DOI: 10.5445/IR/1000163752
Veröffentlicht am 03.11.2023
Originalveröffentlichung
DOI: 10.1002/batt.202300294
Scopus
Zitationen: 2
Web of Science
Zitationen: 2
Dimensions
Zitationen: 2
Cover der Publikation
Zugehörige Institution(en) am KIT Post Lithium Storage (POLiS)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2023
Sprache Englisch
Identifikator ISSN: 2566-6223
KITopen-ID: 1000163752
Erschienen in Batteries & Supercaps
Verlag John Wiley and Sons
Band 6
Heft 12
Seiten e202300294
Vorab online veröffentlicht am 20.10.2023
Nachgewiesen in Scopus
Dimensions
Web of Science
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