Impact of Surface Roughness on Partition and Selectivity of Ionic Liquids Mixture in Porous Electrode

Understanding the influence of surface roughness on the adsorption of ions from an ionic liquids (ILs) mixture is essential for designing supercapacitors. The classical density functional theory (DFT) is applied to investigate the adsorption behavior of ILs mixtures in rough nanopores. The model parameters for each ion are determined by fitting experimental data of pure IL density. The results show that the smaller anions are densely accumulated near the rough surface and are the dominant species at a high positive potential. The exclusion of larger anions is enhanced by roughness at almost all potentials. At negative potential, the surface roughness promotes the adsorption of cations, and the partition coefficient increases with roughness. The partition coefficient of smaller anions is virtually independent of roughness. At positive potential, the surface roughness only promotes the adsorption of smaller anions and raises the partition coefficient. The partition coefficient of smaller anions is far greater than one. The selectivity of smaller anions for rough surfaces is very high and increases with roughness. The surface charge of a more uneven surface is significantly higher (about 30%) at a high potential.