Molecular insights into the physics of poly(amidoamine)-dendrimer-based supercapacitors

TL;DR

This study uses atomistic molecular dynamics simulations to explore how poly(amidoamine) dendrimers improve the electrochemical performance of graphene-based supercapacitors, revealing significant increases in capacitance.

Contribution

It introduces a detailed molecular simulation approach to evaluate dendrimer effects on supercapacitor performance, a novel application in this context.

Findings

Capacitance increased by about 65% with dendrimers on electrodes.

Electrolyte dendrimers increased capacitance by approximately 99%.

Enhanced electrostatic screening and double layer reorganization explain performance improvements.

Abstract

Increasing the energy density in electric double layer capacitors (EDLCs), also known as supercapacitors, remains an active area of research. Specifically, there is a need to design and discover electrode and electrolyte materials with enhanced electrochemical storage capacity. Here, using fully atomistic molecular dynamics (MD) simulations, we investigate the performance of hyper-branched 'poly(amidoamine) (PAMAM)' dendrimer as an electrolyte and an electrode coating material in a graphene based supercapacitor. We investigate the performance of the capacitor using two different modeling approaches, namely the constant charge method (CCM) and the constant potential method (CPM). These simulations facilitated the direct calculation of the charge density, electrostatic potential and field, and hence the differential capacitance. We found that the presence of the dendrimer in the electrodes and the electrolyte increased the capacitance by about 65.25 % and 99.15 % respectively, compared to the bare graphene electrode based aqueous EDLCs. Further analysis revealed that these increases were due to the enhanced electrostatic screening and reorganization of the double layer structure of the dendrimer based electrolyte.