Investigation of Li+ Cation Coordination and Transportation, by Molecular Modeling and NMR Studies, in a LiNTf2-Doped Ionic Liquid-Vinylene Carbonate Mixture

被引:22
作者
Bolimowska, Ewelina [1 ,4 ]
Castiglione, Franca [2 ]
Devemy, Julien [3 ]
Rouault, Helene [4 ]
Mele, Andrea [2 ]
Padua, Agilio A. H. [3 ]
Santini, Catherine C. [1 ]
机构
[1] Univ Lyon, Inst Chim Lyon, UMR CNRS C2P2 5265, 43 Blvd 11 Novembre 1918, F-69616 Villeurbanne, France
[2] Politecn Milan, Dept Chem Mat & Chem Engn G Natta, Piazza L da Vinci 32, I-20133 Milan, Italy
[3] Univ Clermont Auvergne, Inst Chim Clermont Ferrand, CNRS, 24 Ave Blaise Pascal, F-63178 Aubiere, France
[4] CEA Liten, 17 Rue Martyrs, F-38054 Grenoble 9, France
关键词
LITHIUM SOLVATION; ELECTROLYTES; GRAPHITE; BIS(TRIFLUOROMETHYLSULFONYL)AMIDE; VISCOSITY; SOLVENT;
D O I
10.1021/acs.jpcb.8b05231
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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+]-O-VC 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 [C(1)C(6)Im][NTf2] in association with Li[NTf2] (1 mol L-1) and VC, we performed NOESY, {H-1-Li-7} 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. {Li-7-H-1} 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.
引用
收藏
页码:8560 / 8569
页数:10
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