▎ 摘　　要

The interfacial interaction between the ionic liquids (ILs) and the 2d surfaces is of primary importance for the better outcome of the energy storage devices. The interaction of ILs such as [Emim](+)[X](-) and [Bmim](+)[X](-) (X = BF4, Cl, PF6, TfO, Tf2N) on graphene, STW defective graphene, and graphyne surfaces are studied using Density Functional Theory (DFT) methodology. The adsorption of IL on the surface is mainly via the cationic imidazolium ring driven through van der Waals interaction and in particular, Cl- containing IL exhibits pi-pi stacking with the surface. ILs containing the Cl- anion exhibits stronger interaction with the considered surfaces. The effect of the increase in the alkyl chain length on adsorption is trivial except for Cl- based ILs. The effect of intrinsic pores on the surface has a significant impact on the IL adsorption rather than the in-plane defects, evident through the adsorption characteristics of IL on graphyne. The interaction between anion-cation in ILs reduces in the range 0.8%-10% in the vicinity of the surface. Minimal change in the anion-cation interaction in the vicinity of the surface strengthens adsorption. Thermochemical parameters indicate possible desorption of ionic liquids. NPA charge analysis indicates that ILs donate charges to the carbon surfaces. (C) 2017 Elsevier B.V. All rights reserved.