Lesch Volker, Heuer Andreas, Rad Babak R, Winter Martin, Smiatek Jens
Helmholtz-Institute Muenster (IEK-12): Ionics in Energy Storage, Forschungszentrum Juelich, Corrensstrasse 46, 48153 Muenster, Germany.
Helmholtz-Institute Muenster (IEK-12): Ionics in Energy Storage, Forschungszentrum Juelich, Corrensstrasse 46, 48153 Muenster, Germany and Institute of Physical Chemistry, University of Muenster, Corrensstrasse 28/30, 48149 Muenster, Germany.
Phys Chem Chem Phys. 2016 Oct 19;18(41):28403-28408. doi: 10.1039/c6cp04217a.
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.
通过原子分子动力学模拟，研究了尿素对导电盐双（三氟甲磺酰）亚胺锂（LiTFSI）在锂离子配位数和锂离子传输性质方面的影响。我们的结果表明，尿素的存在有利于形成具有显著离子电导率的深共熔电解质，这可以通过尿素和TFSI在占据锂离子周围第一配位层时的竞争来解释。所有模拟结果均证实，高尿素浓度会导致离子扩散率显著增加，并且出现相对较高的锂迁移数，这与实验结果高度一致。我们的研究结果表明，深共熔电解质作为锂离子电池中的离子导电材料具有潜在的应用前景。
