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Insights on SEI Growth and Properties in Na‐Ion Batteries via Physically Driven Kinetic Monte Carlo Model

Hankins, Kie ORCID iD icon 1; Putra, Miftahussurur Hamidi; Wagner-Henke, Janika ORCID iD icon 1; Groß, Axel; Krewer, Ulrike ORCID iD icon 1
1 Institut für Angewandte Materialien – Elektrochemische Technologien (IAM-ET1), Karlsruher Institut für Technologie (KIT)

Abstract:

Sodium-ion batteries (SIBs) show promise for the next generation of energy storage technology but face significant challenges in regards to stability due in part to uncontrolled degradation of the solid electrolyte interphase (SEI). Kinetic Monte Carlo (kMC) modeling is uniquely suited to provide molecular-scale insight on the phenomena that influence SEI growth and behavior in SIBs over full charge. In this work, spatially- and time-dependent electrical potential is incorporated into kMC modeling for the first time, which enables the precise study of electrochemical reactivity and SEI growth during charging. A reaction network for a carbonate/NaPF6 electrolyte developed using density functional theory is used to power the kMC simulations. The decomposition of NaPF6 and formation of NaF is unfavorable at standard conditions, suggesting that water or other contaminants are required to facilitate the reaction. The SEI is shown to be primarily made of Na2CO3. SEIs with low electric conductivities exhibit the most ideal behavior and high C-rates generate thinner SEIs with greater fractions of organic species. Dissolution of SEI species is shown to occur rapidly, even during formation. ... mehr


Verlagsausgabe §
DOI: 10.5445/IR/1000173521
Veröffentlicht am 19.08.2024
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Angewandte Materialien – Elektrochemische Technologien (IAM-ET1)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2024
Sprache Englisch
Identifikator ISSN: 1614-6832, 1614-6840
KITopen-ID: 1000173521
Erschienen in Advanced Energy Materials
Verlag Wiley-VCH Verlag
Seiten 2401153
Vorab online veröffentlicht am 15.08.2024
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Web of Science
Scopus
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