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Exploring Cationic Substitutions in the Solid Electrolyte NaAlCl₄ with Density Functional Theory

Title data

Häfner, Michael ; Bianchini, Matteo:
Exploring Cationic Substitutions in the Solid Electrolyte NaAlCl₄ with Density Functional Theory.
In: The Journal of Physical Chemistry C. Vol. 128 (2024) Issue 47 . - pp. 19978-19988.
ISSN 1932-7455
DOI: https://doi.org/10.1021/acs.jpcc.4c05559

Project information

Project financing: ERC_Starting Grant - Metamech

Abstract in another language

NaAlCl4 is an established solid electrolyte in high-temperature Na-based battery systems, but its ionic conductivity is not sufficiently high for room-temperature applications. We employ density functional theory and thermodynamic corrections to evaluate the efficacy of various elements for substitution, utilizing on-the-fly machine-learned potentials to accelerate the required phonon calculations by 1 order of magnitude at a minor error of −0.7 ± 1.0 meV/atom. All investigated isovalent substitutions are favorable within 4 meV/atom, with potassium and silver as substitutes for sodium and gallium as a substitute for aluminum. The most promising aliovalent substitution was identified for Zn on the tieline between NaAlCl4 and Na2ZnCl4. The structure of latter, with aluminum ions replacing zinc, yields a structure with separate layers for the differently charged cations and vacancies for potential Na conduction. Our investigation may pave the way for more reliable discovery of new Na conductors by inclusion of thermodynamic properties.

Further data

Item Type: Article in a journal
Refereed: Yes
Institutions of the University: Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Lehrstuhl Anorganische Aktivmaterialien für elektrochemische Energiespeicher > Lehrstuhl Anorganische Aktivmaterialien für elektrochemische Energiespeicher - Univ.-Prof. Dr. Matteo Bianchini
Research Institutions > Central research institutes > Bayerisches Zentrum für Batterietechnik - BayBatt
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 540 Chemistry
Date Deposited: 17 Dec 2024 06:17
Last Modified: 17 Dec 2024 06:46
URI: https://eref.uni-bayreuth.de/id/eprint/91414