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Unlocking the potential of weberite-type metal fluorides in electrochemical energy storage

Euchner, Holger; Clemens, Oliver; Reddy, M. Anji

Sodium-ion batteries (NIBs) are a front-runner among the alternative battery technologies suggested for substituting the state-of-the-art lithium-ion batteries (LIBs). The specific energy of Na-ion batteries is significantly lower than that of LIBs, which is mainly due to the lower operating potentials and higher molecular weight of sodium insertion cathode materials. To compete with the high energy density of LIBs, high voltage cathode materials are required for NIBs. Here we report a theoretical investigation on weberite-type sodium metal fluorides (SMFs), a new class of high voltage and high energy density materials which are so far unexplored as cathode materials for NIBs. The weberite structure type is highly favorable for sodium-containing transition metal fluorides, with a large variety of transition metal combinations (M, M’) adopting the corresponding Na2MM’F7 structure. A series of known and hypothetical compounds with weberite-type structure were computationally investigated to evaluate their potential as cathode materials for NIBs. Weberite-type SMFs show two-dimensional pathways for Na+ diffusion with surprisingly low activation barriers. ... mehr

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Verlagsausgabe §
DOI: 10.5445/IR/1000091889
Veröffentlicht am 06.03.2019
DOI: 10.1038/s41524-019-0166-3
Zitationen: 2
Web of Science
Zitationen: 2
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Nanotechnologie (INT)
Helmholtz-Institut Ulm (HIU)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2019
Sprache Englisch
Identifikator ISSN: 2057-3960
KITopen-ID: 1000091889
HGF-Programm 37.01.01 (POF III, LK 01)
Fundamentals and Materials
Erschienen in npj computational materials
Band 5
Seiten Article number: 31
Bemerkung zur Veröffentlichung Gefördert durch den KIT-Publikationsfonds
Vorab online veröffentlicht am 06.03.2019
Nachgewiesen in Scopus
Web of Science
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