Descriptor and Scaling Relations for Ion Mobility in Crystalline Solids.
Journal
JACS Au
ISSN: 2691-3704
Titre abrégé: JACS Au
Pays: United States
ID NLM: 101775714
Informations de publication
Date de publication:
28 Feb 2022
28 Feb 2022
Historique:
received:
09
11
2021
entrez:
7
3
2022
pubmed:
8
3
2022
medline:
8
3
2022
Statut:
epublish
Résumé
Ion mobility is a critical performance parameter not only in electrochemical energy storage and conversion but also in other electrochemical devices. On the basis of first-principles electronic structure calculations, we have derived a descriptor for the ion mobility in battery electrodes and solid electrolytes. This descriptor is entirely composed of observables that are easily accessible: ionic radii, oxidation states, and the Pauling electronegativities of the involved species. Within a particular class of materials, the migration barriers are connected to this descriptor through linear scaling relations upon the variation of either the cation chemistry of the charge carriers or the anion chemistry of the host lattice. The validity of these scaling relations indicates that a purely ionic view falls short of capturing all factors influencing ion mobility in solids. The identification of these scaling relations has the potential to significantly accelerate the discovery of materials with desired mobility properties.
Identifiants
pubmed: 35252995
doi: 10.1021/jacsau.1c00505
pmc: PMC8889558
doi:
Types de publication
Journal Article
Langues
eng
Pagination
463-471Informations de copyright
© 2022 The Authors. Published by American Chemical Society.
Déclaration de conflit d'intérêts
The authors declare no competing financial interest.
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