Study of carbon dioxide adsorption on H-saturated porous graphene sheet and its separation from nitrogen using functional density theory and reactive molecular dynamics

The adsorption of carbon dioxide molecules on four H-saturated porous graphene sheets with different pore sizes and a poreless graphene sheet was investigated and compared with the adsorption of nitrogen molecules on them. Reactive molecular dynamics was used in this study, which took into account the possibility of chemical bond formation and dissociation as well as the effects of polarity. This research demonstrates that all porous graphene sheets and non-cavity graphene sheets absorb carbon dioxide molecules more than nitrogen molecules and can be used to separate these two gases. However, the size and shape of the cavities have no significant impact on gas molecule adsorption on these plates.