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Model Studies on the Formation of the Solid Electrolyte Interphase: Reaction of Li with Ultrathin Adsorbed Ionic-Liquid Films and Co$_{3}$O$_{4}$(111) Thin Films

Forster-Tonigold, Katrin 1; Kim, Jihyun; Bansmann, Joachim; Groß, Axel 1; Buchner, Florian
1 Karlsruher Institut für Technologie (KIT)


In this work we aim towards the molecular understanding of the solid electrolyte interphase (SEI) formation at the electrode electrolyte interface (EEI). Herein, we investigated the interaction between the battery‐relevant ionic liquid (IL) 1‐butyl‐1‐methylpyrrolidinium bis(trifluoromethylsulfonyl)imide (BMP‐TFSI), Li and a Co$_{3}$O$_{4}$(111) thin film model anode grown on Ir(100) as a model study of the SEI formation in Li‐ion batteries (LIBs). We employed mostly X‐ray photoelectron spectroscopy (XPS) in combination with dispersion‐corrected density functional theory calculations (DFT‐D3). If the surface is pre‐covered by BMP‐TFSI species (model electrolyte), post‐deposition of Li (Li$^{+}$ ion shuttle) reveals thermodynamically favorable TFSI decomposition products such as LiCN, Li$_{2}$NSO$_{2}$CF$_{3}$, LiF, Li$_{2}$S, Li$_{2}$O$_{2}$, Li$_{2}$O, but also kinetic products like Li$_{2}$NCH$_{3}$C$_{4}$H$_{9}$ or LiNCH$_{3}$C$_{4}$H$_{9}$ of BMP. Simultaneously, Li adsorption and/or lithiation of Co$_{3}$O$_{4}$(111) to LinCo$_{3}$O$_{4}$ takes place due to insertion via step edges or defects; a partial transformation to CoO cannot be excluded. ... mehr

Verlagsausgabe §
DOI: 10.5445/IR/1000130348
Veröffentlicht am 10.03.2021
DOI: 10.1002/cphc.202001033
Zitationen: 8
Web of Science
Zitationen: 8
Zitationen: 8
Cover der Publikation
Zugehörige Institution(en) am KIT Helmholtz-Institut Ulm (HIU)
Post Lithium Storage (POLiS)
Publikationstyp Zeitschriftenaufsatz
Publikationsdatum 03.03.2021
Sprache Englisch
Identifikator ISSN: 1439-4235, 1439-7641
KITopen-ID: 1000130348
HGF-Programm 37.01.01 (POF III, LK 01) Fundamentals and Materials
Erschienen in ChemPhysChem
Verlag John Wiley and Sons
Band 22
Heft 5
Seiten 441-454
Vorab online veröffentlicht am 29.12.2020
Schlagwörter cobalt oxide; density functional theory; ionic liquids; solid electrolyte interphase; surface chemistry
Nachgewiesen in Scopus
Web of Science
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