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

Abstract

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
Steffen Jeschke,,
-
, Piotr Jankowski (FC / CICSST)
Piotr Jankowski,,
- Chair Of Inorganic Chemistry And Solid State Technology
, Adam S. Best
Adam S. Best,,
-
, Patrik Johansson
Patrik Johansson,,
-
Journal seriesChemsuschem, ISSN 1864-5631, (A 45 pkt)
Issue year2018
Vol11
No12
Pages1942-1949
Publication size in sheets0.5
Keywords in Englishbatteries, host-guest complex, lithium, semi-empirical approach, β-cyclodextrin
DOIDOI:10.1002/cssc.201800221
URL https://onlinelibrary.wiley.com/doi/abs/10.1002/cssc.201800221
Languageen angielski
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wdpb_publikacje_pliki_plik_publikacja_3438_org.pdf 1.12 MB
Score (nominal)45
ScoreMinisterial score = 45.0, 10-08-2018, ArticleFromJournal
Ministerial score (2013-2016) = 45.0, 10-08-2018, ArticleFromJournal
Publication indicators WoS Impact Factor: 2016 = 7.226 (2) - 2016=7.727 (5)
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* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or Perish system.
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