- Title
- Li⁺ local structure in li-tetraglyme solvate ionic liquid revealed by neutron total scattering experiments with the ⁶/⁷Li Isotopic Substitution Technique (letter)
- Creator
- Saito, Soshi; Watanabe, Hikari; Watanabe, Masayoshi; Kameda, Yasuo; Umebayashi, Yasuhiro; Hayashi, Yutaka; Matsugami, Masaru; Tsuzuki, Seji; Seki, Shiro; Canongia Lopes, José N.; Atkin, Rob; Ueno, Kazuhide; Dokko, Kaoru
- Relation
- Journal of Physical Chemistry Letters Vol. 7, Issue 14, p. 2832-2837
- Publisher Link
- http://dx.doi.org/10.1021/acs.jpclett.6b01266
- Publisher
- American Chemical Society
- Resource Type
- journal article
- Date
- 2016
- Description
- Equimolar mixtures of lithium bis(trifluoromethanesulfonyl)amide (LiTFSA) and tetraglyme (G4: CH3O-(CH2CH2O)4-CH3) yield the solvate (or chelate) ionic liquid [Li(G4)][TFSA], which is a homogeneous transparent solution at room temperature. Solvate ionic liquids (SILs) are currently attracting increasing research interest, especially as new electrolytes for Li-sulfur batteries. Here, we performed neutron total scattering experiments with (6/7)Li isotopic substitution to reveal the Li(+) solvation/local structure in [Li(G4)][TFSA] SILs. The experimental interference function and radial distribution function around Li(+) agree well with predictions from ab initio calculations and MD simulations. The model solvation/local structure was optimized with nonlinear least-squares analysis to yield structural parameters. The refined Li(+) solvation/local structure in the [Li(G4)][TFSA] SIL shows that lithium cations are not coordinated to all five oxygen atoms of the G4 molecule (deficient five-coordination) but only to four of them (actual four-coordination). The solvate cation is thus considerably distorted, which can be ascribed to the limited phase space of the ethylene oxide chain and competition for coordination sites from the TFSA anion.
- Subject
- ionic liquids; lithium bis(trifluoromethanesulfonyl)amide (LiTFSA); solvate ionic liquids
- Identifier
- http://hdl.handle.net/1959.13/1324689
- Identifier
- uon:25095
- Identifier
- ISSN:1948-7185
- Language
- eng
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