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

S. D. Han ; J. L. Allen ; Erlendur Jónsson (Institutionen för teknisk fysik, Kondenserade materiens fysik) ; Patrik Johansson (Institutionen för teknisk fysik, Kondenserade materiens fysik) ; D. W. McOwen ; P. D. Boyle ; W. A. Henderson
Journal of Physical Chemistry C (1932-7447). Vol. 117 (2013), 11, p. 5521-5531.
[Artikel, refereegranskad vetenskaplig]

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-center dot center dot center dot Li+ cation coordination interactions and serve as unambiguous models for the assignment of the Raman vibrational bands. The solvate crystal structures determined indude (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.

Nyckelord: amorphous concentrated liquid, free graphite-electrodes, ion batteries, polymer electrolytes, crystal-structure, crown-ether, electrochemical, properties, thermal-stability, ab-initio, salt

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Denna post skapades 2013-04-29. Senast ändrad 2014-12-09.
CPL Pubid: 176298


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