Issue 5, 2022

An evaluation of the capacitive behavior of supercapacitors as a function of the radius of cations using simulations with a constant potential method

Abstract

We report on the atomistic molecular dynamics, applying the constant potential method to determine the structural and electrostatic interactions at the electrode–electrolyte interface of electrochemical supercapacitors as a function of the cation radius (Cs+, Rb+, K+, Na+, Li+). We find that the electrical double layer is susceptible to the size, hydration layer volume, and cations’ mobility and analyzed them. Besides, the transient potential shows an increase in magnitude and length as a function of the monocation size, i.e., Cs+ > Rb+ > K+ > Na+ > Li+. On the other hand, the charge distribution along the electrode surface is less uniform for large monocations. Nonetheless, the difference is not observed as a function of the radius of the cation for the integral capacitance. Our results are comparable to studies that employed the fixed charge method for treating such systems.

Graphical abstract: An evaluation of the capacitive behavior of supercapacitors as a function of the radius of cations using simulations with a constant potential method

Supplementary files

Article information

Article type
Paper
Submitted
23 Sep 2021
Accepted
04 Jan 2022
First published
04 Jan 2022

Phys. Chem. Chem. Phys., 2022,24, 3280-3288

An evaluation of the capacitive behavior of supercapacitors as a function of the radius of cations using simulations with a constant potential method

A. J. Paulista Neto, D. A. C. da Silva, V. A. Gonçalves, H. Zanin, R. G. Freitas and E. E. Fileti, Phys. Chem. Chem. Phys., 2022, 24, 3280 DOI: 10.1039/D1CP04350A

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