ABSTRACT
Chemical inertness and an essentially two-dimensional geometry make porous graphene sheets a promising material for gas separation applications. Selectivity toward a certain gas species is mainly determined by molecular size, which makes the pore diameter the essential parameter for ne-tuning of the separating behavior. However, the transition of molecules through graphene pores in the sub-nanometer regime is an intrinsically quantum-mechanical process and needs to be looked at using computational chemistry. Effects of surface adsorption, geometry deformation, and even quantum tunneling play an important role in certain systems. This is illustrated by the application of density functional theory to nite pore models and a selection of industrially relevant gases.
