Title: DFT study of ionic liquids adsorption on circumcoronene shaped graphene,
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.