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A Combined XPS and Computational Study of the Chemical Reduction of BMP‐TFSI by Lithium

Forster-Tonigold, K. 1; Buchner, F.; Bansmann, J.; Behm, R. J. 1; Groß, A. 1
1 Helmholtz-Institut Ulm (HIU), Karlsruher Institut für Technologie (KIT)


Employing density functional theory (DFT) calculations and X-ray photoelectron spectroscopy (XPS), we identify products of the reaction of the ionic liquid N,N-butylmethylpyrrolidinum bis(trifluoromethylsulfonyl)imide (BMP-TFSI) with lithium in order to model the initial chemical processes contributing to the formation of the solid electrolyte interphase in batteries. Besides lithium oxide, sulfide, carbide and fluoride, we find lithium cyanide or cyanamide as possible, thermodynamically stable product in the Li-poor regime, whilst Li$_{3}$N is the stable product in the Li-rich regime. The thermodynamically controlled reaction products as well as larger fragments of TFSI persisting due to kinetic barriers could be identified by a comparison of experimentally and computationally determined core level binding energies.

Verlagsausgabe §
DOI: 10.5445/IR/1000151814
Veröffentlicht am 04.11.2022
DOI: 10.1002/batt.202200307
Zitationen: 5
Zitationen: 5
Cover der Publikation
Zugehörige Institution(en) am KIT Helmholtz-Institut Ulm (HIU)
Post Lithium Storage (POLiS)
Publikationstyp Zeitschriftenaufsatz
Publikationsmonat/-jahr 12.2022
Sprache Englisch
Identifikator ISSN: 2566-6223
KITopen-ID: 1000151814
HGF-Programm 38.02.02 (POF IV, LK 01) Components and Cells
Erschienen in Batteries and Supercaps
Verlag John Wiley and Sons
Band 5
Heft 12
Seiten Art.Nr. e202200307
Vorab online veröffentlicht am 05.09.2022
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