CO2 Permeation through Nanoporous graphene: a theoretical study

This work is part of a systematic study on the energy barriers for permeation several molecules, like He, H2, CO, CO2, H2O, NH3, CH4 etc, through nanoporous single layer graphene, having pores with different shape, size, and type. In present work, we focus CO2 graphene which are constructed when neighboring carbon atoms removed from structure, nitrogen have replaced in boundary pore. The each pore calculated using 2 ReaxFF potentials along path molecule would ideally follow order to pass one side membrane other Using values barriers, estimate permeances by employing kinetic theory gasses. We give estimates preferable sizes structures permeability demonstrate ability separation.