Solvate Structures and Computational/Spectroscopic Characterization of Lithium Difluoro(oxalato)borate (LiDFOB) Electrolytes

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• 作者：Sang-Don Han ; Joshua L. Allen ; Erlendur J贸nsson ; Patrik Johansson ; Dennis W. McOwen ; Paul D. Boyle ; Wesley A. Henderson
• 刊名：The Journal of Physical Chemistry C
• 出版年：2013
• 出版时间：March 21, 2013
• 年：2013
• 卷：117
• 期：11
• 页码：5521-5531
• 全文大小：876K
• 年卷期：v.117,no.11(March 21, 2013)
• ISSN：1932-7455

文摘

Lithium difluoro(oxalato)borate (LiDFOB) is a relatively new salt designed for battery electrolyte usage. Limited information is currently available, however, regarding the ionic interactions of this salt (i.e., solvate formation) when it is dissolved in aprotic solvents. Vibrational spectroscopy is a particularly useful tool for identifying these interactions, but only if the vibrational bands can be correctly linked to specific forms of anion coordination. Single crystal structures of LiDFOB solvates have therefore been used to both explore the DFOB^{鈥?/sup>...Li+ cation coordination interactions and serve as unambiguous models for the assignment of the Raman vibrational bands. The solvate crystal structures determined include (monoglyme)₂:LiDFOB, (1,2-diethoxyethane)_3/2:LiDFOB, (acetonitrile)₃:LiDFOB, (acetonitrile)₁:LiDFOB, (dimethyl carbonate)_3/2:LiDFOB, (succinonitrile)₁:LiDFOB, (adiponitrile)₁:LiDFOB, (PMDETA)₁:LiDFOB, (CRYPT-222)_2/3:LiDFOB, and (propylene carbonate)₁:LiDFOB. DFT calculations have been incorporated to provide additional insight into the origin (i.e., vibrational modes) of the Raman vibrational bands to aid in the interpretation of the experimental analysis.}