Solvate Structures and Computational/Spectroscopic Characterization of Lithium Difluoro(oxalato)borate (LiDFOB) Electrolytes
Artikel i vetenskaplig tidskrift, 2013

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.

amorphous concentrated liquid

properties

ion batteries

polymer electrolytes

crown-ether

ab-initio

salt

free graphite-electrodes

electrochemical

crystal-structure

thermal-stability

Författare

S. D. Han

North Carolina State University

J. L. Allen

North Carolina State University

Erlendur Jonsson

Chalmers, Teknisk fysik, Kondenserade materiens fysik

Patrik Johansson

Chalmers, Teknisk fysik, Kondenserade materiens fysik

D. W. McOwen

North Carolina State University

P. D. Boyle

North Carolina State University

W. A. Henderson

North Carolina State University

Journal of Physical Chemistry C

1932-7447 (ISSN) 1932-7455 (eISSN)

Vol. 117 5521-5531

Styrkeområden

Transport

Energi

Materialvetenskap

Infrastruktur

C3SE (Chalmers Centre for Computational Science and Engineering)

Ämneskategorier

Kemi

DOI

10.1021/jp309102c