Abstract
In an attempt to offer a more realistic picture of adsorption in highly heterogeneous porous systems, such as oxygen functionalized porous carbons, we consider a series of carbon surfaces baring different amounts of oxygen functionalities (hydroxyl and epoxy). These surfaces are used to construct “oxidized” slit pores of varying width and functionality. With the aid of such inhomogeneous structures we study the interaction of Ar (87 K) inside “functionalized” pores and report grand canonical Monte Carlo adsorption simulations results. Based on our simulation data, we discuss the role of chemical heterogeneity on adsorbed/gas phase equilibrium properties such as density, heat of adsorption, and molecular packing within the pores. Comparisons are made with the case of the oxygen–free (completely homogeneous) slit pore models and conclusions on the suitability of Ar based pore size distributions for functionalized porous carbons are drawn.
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