  Porous carbons are used in a wide range of applications, including
electrochemical double layer capacitors for energy storage, in which
electrolyte ion properties under confinement are crucial for the performance of
the systems. While many synthesis techniques lead to the presence of surface
functional groups, their effect on the adsorption and diffusion of electrolyte
ions is still poorly understood. In this study we investigate the effect of
surface chemistry on dynamical and structural properties of adsorbed ions
through molecular dynamics simulations of a neat ionic liquid in contact with
several zeolite templated carbons. The steric and specific influence of
functional groups is explored using three structures: a structure without any
functional groups; a structure with ester, hydroxyl, anhydride acid and
carboxyl functional groups; and a structure where the oxygen and hydrogen atoms
are replaced by carbon atoms. We show that the functionalization has a limited
impact on the structure of the confined electrolyte but affects the diffusion
coefficients, and that the relative importance of the structure and chemical
nature of the functional groups is not the same depending on the ion type and
property considered.
