Electrodes featuring nano-monolayer of two-dimensional (2D) materials has attracted much attention because of their unique structural and physical properties. They are favorable to the capacitance and energy density of supercapacitors. In this study, 2D allotropes of aluminium and gallenene will be explored and compared with graphene. Atomistic molecular dynamics simulations of aluminene and gallenene nanosheets as supercapacitor electrodes will be investigated where the Na<sup>+</sup> and Cl<sup>- </sup>ions and water will be positioned between the layer. Investigation of electrode separation distance, amount of ions and hydration, free energy of ions at the surface of polarizable 2D nanosheets, the charge effects, strength of molecular interactions will be investigated. Ultimately, the energy that ions have to acquire to shed part of their solvation shell over monolayer surface is the key to determining the charging kinetics and power density of supercapacitors based on these nanolayers. The study will stimulate both experimental studies focused on nanomaterial synthesis and applications of atomically-thin aluminium and gallenene monolayers which is a key research for future high-performance supercapacitors

Molecular dynamics simulations of aluminene and gallenene nanosheets as supercapacitor electrode

ACS Spring Meeting 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.