Computational Study of the Properties of Acetonitrile/Water-in-Salt
Hybrid Electrolytes as Electrolytes for Supercapacitors
Pedro Inoue
Eudes Fileti
Thaciana Malaspina
10.1021/acs.jpcb.0c03516.s001
https://acs.figshare.com/articles/journal_contribution/Computational_Study_of_the_Properties_of_Acetonitrile_Water-in-Salt_Hybrid_Electrolytes_as_Electrolytes_for_Supercapacitors/12588158
Normal and water-in-salt
Li–bis(trifluoromethane) sulfonimide
anion-based electrolytes were modeled using atomistic molecular dynamics
simulations. Their acetonitrile (ACN) mixtures, in various concentrations,
were also studied to evaluate the impact of a cosolvent on the structural,
dynamical, and electrical properties of the electrolytes using liquid
electrolyte and supercapacitor models. Our simulations for pure and
ACN-based electrolytes revealed a drastic difference that exists between
normal electrolytes and water-in-salt electrolytes and a systematic
reduction of the diffusion of species by approximately a factor of
2 because of the ACN impact. Electrolytic cells for each electrolyte
were built with graphene as the electrode. Our results for capacitance
reveal an asymmetry between the electrode capacitances, with negative
electrode capacitance systematically higher than those of the positive
electrode. The total capacitance of the electrode exhibited negligible
variations regardless of the concentration and composition of the
electrolyte.
2020-06-30 11:36:31
Computational Study
electrode capacitances
ACN-based electrolytes
electrode capacitance
Electrolytic cells
ACN impact
water-in-salt electrolytes
dynamics simulations
supercapacitor models