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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.

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 [C1 C6 Im][NTf2 ] in association with Li[NTf2 ] (1 mol L-1 ) and VC, we performed NOESY, {1 H-7 Li} 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. {7 Li-1 H} 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.

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