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Title: Atomistic origin of superior performance of ionic liquid electrolytes for Al-ion batteries

Abstract

Encouraged by recent experimental findings, here we report on an in silico investigation to probe the atomistic origin behind the superior performance of ionic liquids (ILs) over traditional carbonate electrolytes for Al-ion batteries. Fundamental insights from computationally derived thermodynamic and kinetic considerations coupled with an atomistic-level description of the solvation dynamics is used to elucidate the performance improvements. The formation of low-stability ion-solvent complexes in ILs facilitates rapid Al-ion solvation-desolvation and translates into favorable transport properties (viscosity and ionic conductivity). Our results offer encouraging prospects for this approach in the a priori prediction of optimal IL formulations for Al-ion batteries.

Authors:
; ;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science - Office of Basic Energy Sciences - Scientific User Facilities Division
OSTI Identifier:
1396284
DOE Contract Number:  
AC02-06CH11357
Resource Type:
Journal Article
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Volume: 16; Journal Issue: 38; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English

Citation Formats

Kamath, Ganesh, Narayanan, Badri, and Sankaranarayanan, Subramanian K. R. S. Atomistic origin of superior performance of ionic liquid electrolytes for Al-ion batteries. United States: N. p., 2014. Web. doi:10.1039/c4cp02840f.
Kamath, Ganesh, Narayanan, Badri, & Sankaranarayanan, Subramanian K. R. S. Atomistic origin of superior performance of ionic liquid electrolytes for Al-ion batteries. United States. doi:10.1039/c4cp02840f.
Kamath, Ganesh, Narayanan, Badri, and Sankaranarayanan, Subramanian K. R. S. Wed . "Atomistic origin of superior performance of ionic liquid electrolytes for Al-ion batteries". United States. doi:10.1039/c4cp02840f.
@article{osti_1396284,
title = {Atomistic origin of superior performance of ionic liquid electrolytes for Al-ion batteries},
author = {Kamath, Ganesh and Narayanan, Badri and Sankaranarayanan, Subramanian K. R. S.},
abstractNote = {Encouraged by recent experimental findings, here we report on an in silico investigation to probe the atomistic origin behind the superior performance of ionic liquids (ILs) over traditional carbonate electrolytes for Al-ion batteries. Fundamental insights from computationally derived thermodynamic and kinetic considerations coupled with an atomistic-level description of the solvation dynamics is used to elucidate the performance improvements. The formation of low-stability ion-solvent complexes in ILs facilitates rapid Al-ion solvation-desolvation and translates into favorable transport properties (viscosity and ionic conductivity). Our results offer encouraging prospects for this approach in the a priori prediction of optimal IL formulations for Al-ion batteries.},
doi = {10.1039/c4cp02840f},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
issn = {1463-9076},
number = 38,
volume = 16,
place = {United States},
year = {2014},
month = {1}
}

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