dft study of ionic liquid adsorption on the fluorographene surface

In this study, we investigate the adsorption characteristics of six different ionic liquids (ils) on a fully-fluorinated graphene (fluorographene, fg) surface using density functional theory (dft) calculations a systematic comparison of differences in il binding energies (δeb) with fluorographene, graphene and hexagonal boron nitride surfaces indicates that fluorination strongly decreases the binding energy compared to the other two surfaces, hence resulting in the binding energetics: δeb(graphene…il)> δeb(hexagonal boron-nitride…il)> δeb(fluorographene…il) ionic liquid interactions lead to a decrease of the homo-lumo energy gap (eg) of the fg surface, enhancing its electrical conductivity in addition, a detailed analysis of the global molecular descriptors including the fermi energy level (efl), work function (wf), electronic chemical potential (μ), chemical hardness (η), global softness (s) and electrophilicity index (ω) was carried out for both the fg surface alone and the adsorbed complexes