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Issue 41, 2016
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Atomistic insights into deep eutectic electrolytes: the influence of urea on the electrolyte salt LiTFSI in view of electrochemical applications

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Abstract

The influence of urea on the conducting salt lithium bis-(trifluoromethanesulfonyl)-imide (LiTFSI) in terms of lithium ion coordination numbers and lithium ion transport properties is studied via atomistic molecular dynamics simulations. Our results indicate that the presence of urea favors the formation of a deep eutectic electrolyte with pronounced ion conductivities which can be explained by a competition between urea and TFSI in occupying the first coordination shell around lithium ions. All simulation findings verify that high urea concentrations lead to a significant increase of ionic diffusivities and an occurrence of relatively high lithium transference numbers in good agreement with experimental results. The outcomes of our study point at the possible application of deep eutectic electrolytes as ion conducting materials in lithium ion batteries.

Graphical abstract: Atomistic insights into deep eutectic electrolytes: the influence of urea on the electrolyte salt LiTFSI in view of electrochemical applications

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Publication details

The article was received on 16 Jun 2016, accepted on 20 Sep 2016 and first published on 22 Sep 2016


Article type: Communication
DOI: 10.1039/C6CP04217A
Citation: Phys. Chem. Chem. Phys., 2016,18, 28403-28408
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    Atomistic insights into deep eutectic electrolytes: the influence of urea on the electrolyte salt LiTFSI in view of electrochemical applications

    V. Lesch, A. Heuer, B. R. Rad, M. Winter and J. Smiatek, Phys. Chem. Chem. Phys., 2016, 18, 28403
    DOI: 10.1039/C6CP04217A

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