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Investigation of Li + Cation Coordination and Transportation, by Molecular Modeling and NMR Studies, in a LiNTf 2-Doped Ionic Liquid-Vinylene Carbonate Mixture

Investigation of Li + Cation Coordination and Transportation, by Molecular Modeling and NMR Studies, in a LiNTf 2-Doped Ionic Liquid-Vinylene Carbonate Mixture

Ewelina Bolimowska, Franca Castiglione, Julien Devemy, Helene Rouault, Andrea Mele, Agílio A H Pádua, Catherine C Santini

J Phys Chem B. 2018 Sep 13;122(36):8560-8569.

PMID: 30118227

Abstract:

To increase the safety and stability of lithium-ion batteries, the development of electrolytes based on ionic liquids (ILs) has gained a lot of attention in recent years. However, with graphite electrodes, neat ILs afford weak cycling performance in the absence of organic additives (e.g., vinylene carbonate, VC). The potential formation of a [Li+]-OVC interaction/coordination could have a major influence on the observed electrochemical behavior of Li-ion batteries. On a specific electrolyte, 1-hexyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide [C1C6Im][NTf2] in association with Li[NTf2] (1 mol L-1) and VC, we performed NOESY, {1H-7Li} HOESY correlations, and pulsed field gradient spin-echo NMR measurements, combined with molecular dynamics simulations to determine whether such an interaction/coordination between VC and Li+ ions is noticeable. {7Li-1H} HOESY experiment shows the vicinity of VC with [Li+] cation, and strong correlations and association between [Li+] and VC are observed in intense first peaks in radial distribution functions and quantified by the coordination numbers in the first solvation shell between [Li+] and the carbonyl oxygen atom of VC.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP872366	Vinylene carbonate		872-36-6	Price

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