DFT study of ionic liquids adsorption on circumcoronene shaped graphene

TL;DR

This study uses density functional theory to analyze how ionic liquids interact with a model graphene surface, highlighting the importance of dispersion forces and focusing on halide anion adsorption relevant for energy storage applications.

Contribution

It provides new insights into the molecular interactions between ionic liquids and graphene-like surfaces, emphasizing the role of dispersion forces in adsorption processes.

Findings

Dispersion interactions significantly enhance ion-surface binding.

Halide anions show strong adsorption on circumcoronene.

Results inform design of energy storage devices using ionic liquids.

Abstract

Carbon materials have a range of properties such as high electrical conductivity, high specific surface area, and mechanical flexibility are relevant for electrochemical applications. Carbon materials are utilised in energy conversion-and-storage devices along with electrolytes of complementary properties. In this work, we study the interaction of highly concentrated electrolytes (ionic liquids) at a model carbon surface (circumcoronene) using density functional theory methods. Our results indicate the decisive role of the dispersion interactions that noticeably strengthen the circumcoronene-ion interaction. Also, we focus on the adsorption of halide anions as the electrolytes containing these ions are promising for practical use in supercapacitors and solar cells.