Résumé:

Mechanism of adsorption in infinite slit-shaped pores has been studied for a long time and is now relatively well understood. On the contrary, little is known about the characteristics of adsorption in pores of finite (nanometric) wall surface or in large slit-like pores in which nanometric holes have been drilled in the pore walls. Meanwhile, many experimental attempts to increase the adsorption capacity of nanoporous materials consider pore walls fragmentation as an efficient method of increasing adsorption area (even by a factor of two with respect to homogeneous slits [1]) and the kinetics of pores’ access trough engineering openings in pore walls. In both types of systems the mechanism of adsorption is strongly influenced by the adsorption of the pore (holes) edges. In this work we present the numerical analysis of simple gazes (Ar, Kr, H2 and N2) adsorption in carbon slit pores in which the edge contribution is non-negligible. Both, small surface pores and large pores with holes are considered and discussed. The adsorption isotherms are simulated using Grand Canonical Monte Carlo method and the results are compared to those obtained using Density Functional Theory approach.