Intensive Edge Effects of Nanographenes in Molecular Adsorptions

Graphene has become a primary material in nanotechnology and has a wide range of potential applications in electronics. Fabricated graphenes are generally nanosized and composed of stacked graphene layers. The edges of nanographenes predominantly influence the chemical and physical properties because nanographene layers have a large number of edges. We demonstrated the edge effects of nanographenes and discrimination against basal planes in molecular adsorption using grand canonical Monte Carlo simulations. The edge sites of nanographene layers have relatively strong Coulombic interactions as a result of the partial charges at the edges, but the basal planes rarely have Coulombic interactions. CO2 and N2 prefer to be adsorbed on the edge sites and basal planes, respectively. As a result of these different preferences, the separation ability of CO2 is higher than that of N2 in the low-pressure region, thereby offering selective adsorptions, reactions, and separations on nanographene edges.