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Title: Anion Solvation in Carbonate-Based Electrolytes

The correlation between Li + solvation and interphasial chemistry on anodes firmly established in Li-ion batteries, the effect of cation–solvent interaction has gone beyond bulk thermodynamic and transport properties and become an essential element that determines the reversibility of electrochemistry and kinetics of Li-ion intercalation chemistries. Now, most studies are dedicated to the solvation of Li +, and the solvation of anions in carbonate-based electrolytes and its possible effect on the electrochemical stability of such electrolytes remains little understood. Moreover, as a mirror effort to prior Li + solvation studies, this work focuses on the interactions between carbonate-based solvents and two anions (hexafluorophosphate, PF 6–, and tetrafluoroborate, BF 4–) that are most frequently used in Li-ion batteries. The possible correlation between such interaction and the interphasial chemistry on cathode surface is also explored.
Authors:
 [1] ;  [2] ;  [1] ;  [2] ;  [1] ;  [1] ;  [1] ;  [3] ;  [4] ;  [3] ;  [4] ;  [2] ;  [3] ;  [1]
  1. U.S. Army Research Lab., Adelphi, MD (United States)
  2. City Univ. of New York (CUNY), NY (United States). Dept. of Physics and Astronomy
  3. Argonne National Lab. (ANL), Argonne, IL (United States). Chemical Sciences and Engineering Division
  4. Brookhaven National Lab. (BNL), Upton, NY (United States). Chemistry Dept.
Publication Date:
Report Number(s):
BNL-111768-2016-JA
Journal ID: ISSN 1932-7447; R&D Project: EST431; KC0207010
Grant/Contract Number:
SC00112704
Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 119; Journal Issue: 49; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Research Org:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
25 ENERGY STORAGE
OSTI Identifier:
1335377

von Wald Cresce, Arthur, Gobet, Mallory, Borodin, Oleg, Peng, Jing, Russell, Selena M., Wikner, Emily, Fu, Adele, Hu, Libo, Lee, Hung-Sui, Zhang, Zhengcheng, Yang, Xiao-Qing, Greenbaum, Steven, Amine, Khalil, and Xu, Kang. Anion Solvation in Carbonate-Based Electrolytes. United States: N. p., Web. doi:10.1021/acs.jpcc.5b08895.
von Wald Cresce, Arthur, Gobet, Mallory, Borodin, Oleg, Peng, Jing, Russell, Selena M., Wikner, Emily, Fu, Adele, Hu, Libo, Lee, Hung-Sui, Zhang, Zhengcheng, Yang, Xiao-Qing, Greenbaum, Steven, Amine, Khalil, & Xu, Kang. Anion Solvation in Carbonate-Based Electrolytes. United States. doi:10.1021/acs.jpcc.5b08895.
von Wald Cresce, Arthur, Gobet, Mallory, Borodin, Oleg, Peng, Jing, Russell, Selena M., Wikner, Emily, Fu, Adele, Hu, Libo, Lee, Hung-Sui, Zhang, Zhengcheng, Yang, Xiao-Qing, Greenbaum, Steven, Amine, Khalil, and Xu, Kang. 2015. "Anion Solvation in Carbonate-Based Electrolytes". United States. doi:10.1021/acs.jpcc.5b08895. https://www.osti.gov/servlets/purl/1335377.
@article{osti_1335377,
title = {Anion Solvation in Carbonate-Based Electrolytes},
author = {von Wald Cresce, Arthur and Gobet, Mallory and Borodin, Oleg and Peng, Jing and Russell, Selena M. and Wikner, Emily and Fu, Adele and Hu, Libo and Lee, Hung-Sui and Zhang, Zhengcheng and Yang, Xiao-Qing and Greenbaum, Steven and Amine, Khalil and Xu, Kang},
abstractNote = {The correlation between Li+ solvation and interphasial chemistry on anodes firmly established in Li-ion batteries, the effect of cation–solvent interaction has gone beyond bulk thermodynamic and transport properties and become an essential element that determines the reversibility of electrochemistry and kinetics of Li-ion intercalation chemistries. Now, most studies are dedicated to the solvation of Li+, and the solvation of anions in carbonate-based electrolytes and its possible effect on the electrochemical stability of such electrolytes remains little understood. Moreover, as a mirror effort to prior Li+ solvation studies, this work focuses on the interactions between carbonate-based solvents and two anions (hexafluorophosphate, PF6–, and tetrafluoroborate, BF4–) that are most frequently used in Li-ion batteries. The possible correlation between such interaction and the interphasial chemistry on cathode surface is also explored.},
doi = {10.1021/acs.jpcc.5b08895},
journal = {Journal of Physical Chemistry. C},
number = 49,
volume = 119,
place = {United States},
year = {2015},
month = {11}
}