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Porous carbons are used in a wide range of applications, includingelectrochemical double layer capacitors for energy storage, in whichelectrolyte ion properties under confinement are crucial for the performance ofthe systems. While many synthesis techniques lead to the presence of surfacefunctional groups, their effect on the adsorption and diffusion of electrolyteions is still poorly understood. In this study we investigate the effect ofsurface chemistry on dynamical and structural properties of adsorbed ionsthrough molecular dynamics simulations of a neat ionic liquid in contact withseveral zeolite templated carbons. The steric and specific influence offunctional groups is explored using three structures: a structure without anyfunctional groups; a structure with ester, hydroxyl, anhydride acid andcarboxyl functional groups; and a structure where the oxygen and hydrogen atomsare replaced by carbon atoms. We show that the functionalization has a limitedimpact on the structure of the confined electrolyte but affects the diffusioncoefficients, and that the relative importance of the structure and chemicalnature of the functional groups is not the same depending on the ion type andproperty considered.

On the effect of surface functional groups on the structural and  dynamical properties of an ionic liquid confined in zeolite templated carbons  studied through molecular simulations