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Solvate Structures ...
Solvate Structures and Computational/Spectroscopic Characterization of Lithium Difluoro(oxalato)borate (LiDFOB) Electrolytes
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- Han, S. D. (author)
- North Carolina State University
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- Allen, J. L. (author)
- North Carolina State University
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- Jonsson, Erlendur, 1983 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Johansson, Patrik, 1969 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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- McOwen, D. W. (author)
- North Carolina State University
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- Boyle, P. D. (author)
- North Carolina State University
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- Henderson, W. A. (author)
- North Carolina State University
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(creator_code:org_t)
- 2013-03-08
- 2013
- English.
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In: Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 117:11, s. 5521-5531
- Related links:
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http://dx.doi.org/10...
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https://research.cha...
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https://doi.org/10.1...
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Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Keyword
- amorphous concentrated liquid
- properties
- ion batteries
- polymer electrolytes
- crown-ether
- ab-initio
- salt
- free graphite-electrodes
- electrochemical
- crystal-structure
- thermal-stability
Publication and Content Type
- art (subject category)
- ref (subject category)
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