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.