Adsorption Mechanism and Characteristic Temperatures of the Monolayer Adsorption of CO₂ on Graphite: The Role of Graphene Dimensions

Abstract

Although simulation results for gaseous adsorption on a surface of infinite extent, modeled with periodic conditions at the boundaries of the simulation box, agree with experimental data at high temperatures, simulated isotherms at temperatures below the triple point temperature show unphysical substeps because of the compromise of interactions within the box and interactions between the box and its mirror image boxes. This has been alleviated with surfaces of finite dimensions (Loi, Q. K.; et al.