Catching TFSI: A Computational-Experimental Approach to β-Cyclodextrin-Based Host-Guest Systems as electrolytes for Li-Ion Batteries

Steffen Jeschke , Piotr Jankowski , Adam S. Best , Patrik Johansson


Cyclodextrins (CDs) are pyranoside‐based macromolecules with a hydrophobic cavity to encapsulate small molecules. They are used as molecular vehicles, for instance in pharmaceutical drug delivery or as solubility enhancer of monomers for their polymerization in aqueous solution. In this context, it was discovered about 10 years ago that the bis(trifluoromethylsulonyl)imide (TFSI) anion forms host–guest complexes with βCD in aqueous media. This sparked interest in using the TFSI anion in lithium‐based battery electrolytes open for its encapsulation by βCD as an attractive approach to increase the contribution of the cation to the total ion conductivity. By using semi‐empirical quantum mechanical (SQM) methods and the conductor‐like screening model for a real solvent (COSMO‐RS), a randomly methylated βCD (RMβCD) is here identified as a suitable host for TFSI when using organic solvents often used in battery technology. By combining molecular dynamics (MD) simulations with different NMR and FTIR experiments, the formation of the corresponding RMβCD–TFSI complex was investigated. Finally, the effects of the addition RMβCD to a set of electrolytes on the ion conductivity are measured and explained using three distinct scenarios.
Author Steffen Jeschke - [Chalmers University of Technology]
Steffen Jeschke,,
, Piotr Jankowski (FC / CICSST)
Piotr Jankowski,,
- Chair Of Inorganic Chemistry And Solid State Technology
, Adam S. Best - [Commonwealth Scientific and Industrial Research Organization]
Adam S. Best,,
, Patrik Johansson - [Chalmers University of Technology]
Patrik Johansson,,
Journal seriesChemsuschem, ISSN 1864-5631, (A 45 pkt)
Issue year2018
Publication size in sheets0.5
Keywords in Englishbatteries, host-guest complex, lithium, semi-empirical approach, β-cyclodextrin
ASJC Classification2100 General Energy; 2500 General Materials Science; 1500 General Chemical Engineering; 2304 Environmental Chemistry
Languageen angielski
wdpb_publikacje_pliki_plik_publikacja_3438_org.pdf 1.12 MB
Score (nominal)45
ScoreMinisterial score = 45.0, 23-09-2019, ArticleFromJournal
Publication indicators Scopus Citations = 0; WoS Citations = 0; Scopus SNIP (Source Normalised Impact per Paper): 2016 = 1.276; WoS Impact Factor: 2017 = 7.411 (2) - 2017=7.575 (5)
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