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Computational design of phosphate fluoride cathode materials for Na-based batteries

Titelangaben

Arraghraghi, Hafssa ; Häfner, Michael ; Bianchini, Matteo:
Computational design of phosphate fluoride cathode materials for Na-based batteries.
In: Journal of Materials Chemistry A. (September 2025) .
ISSN 2050-7496
DOI: https://doi.org/10.1039/D5TA04213E

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4SBATT
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Projektfinanzierung: Andere
Europäische Union

Abstract

Na-ion batteries are sustainable, low-cost alternatives to Li-ion batteries. However, their limited energy density has hindered a widespread adoption. Among positive electrode materials, polyanionic compounds approaching the performances of LiFePO4 are being investigated. The Na3V2(PO4)2F3 family of phosphate fluorides in particular has demonstrated sufficient specific capacity at high operating voltage. Combined with remarkable capacity retention and power capabilities, it entered applications in power tools. However significant concerns exist about the availability of vanadium. To find alternatives, we explored the substitution of V with other transition metals. We considered Ti, Cr, Mn, Fe, Co, Ni, Mo, Zr and Nb using first-principles calculations based on density functional theory with the r2SCAN functional. For all compounds, we investigated in detail the expected operational voltage, as well as the structural characteristics and Na+ mobility via nudged-elastic band calculations (NEB). Most metals yield too high voltages for operation within the stability window of common electrolytes, with the notable exceptions of Mn and Mo that show promising voltages over the reversible (de)intercalation of 3 Na/f.u. In all cases, the electrochemical operation is found to occur with small volume change (maximum 6% for Mn) and the computed migration barriers remain similar to vanadium's ones. Finally, we propose potential synthesis reactions for all compounds and calculate their Gibbs free energy. The never-before reported Co-, Mn- and Mo-based compounds are predicted to be synthesizable. Our work suggests the existence of novel promising positive electrode materials for Na-ion batteries, and it suggests potential synthetic routes to experimentally achieve them.

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Publikationsform: Artikel in einer Zeitschrift
Begutachteter Beitrag: Ja
Institutionen der Universität: Fakultäten > Fakultät für Biologie, Chemie und Geowissenschaften > Fachgruppe Chemie > Lehrstuhl Anorganische Aktivmaterialien für elektrochemische Energiespeicher
Fakultäten > Fakultät für Biologie, Chemie und Geowissenschaften > Fachgruppe Chemie > Lehrstuhl Anorganische Aktivmaterialien für elektrochemische Energiespeicher > Lehrstuhl Anorganische Aktivmaterialien für elektrochemische Energiespeicher - Univ.-Prof. Dr. Matteo Bianchini
Forschungseinrichtungen > Zentrale wissenschaftliche Einrichtungen > Bayerisches Zentrum für Batterietechnik - BayBatt
Fakultäten
Fakultäten > Fakultät für Biologie, Chemie und Geowissenschaften
Fakultäten > Fakultät für Biologie, Chemie und Geowissenschaften > Fachgruppe Chemie
Forschungseinrichtungen
Forschungseinrichtungen > Zentrale wissenschaftliche Einrichtungen
Titel an der UBT entstanden: Ja
Themengebiete aus DDC: 500 Naturwissenschaften und Mathematik > 540 Chemie
Eingestellt am: 30 Sep 2025 11:00
Letzte Änderung: 01 Okt 2025 12:05
URI: https://eref.uni-bayreuth.de/id/eprint/94789