Density Functional Theory Study of Ionic Liquid Adsorption on Circumcoronene Shaped Graphene

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 utilized 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