Computational Study on Purification of CO2 from Natural Gas by C60 Intercalated Graphite

Abstract

By combining grand canonical Monte Carlo (GCMC) simulations with adsorption theory, we perform a computational study on adsorption of CH4 and CO2 gases and purification of CO2 from the CH4−CO2 and N2−CO2 binary mixtures by the C60 intercalated graphite. The adsorption isotherms, isosteric heats and snapshots of pure gases have been examined extensively. It is found that the maximum excess uptakes at 298 K are relatively low, only giving 4.04 and 4.96 mmol/g for CH4 and CO2, respectively, due to a low porosity of 0.45 and a large crystal density of 1.57 g/cm3 of this material. It indicates that the pristine material is not suitable for gas storage. However, this material provides excellent selectivity for CO2, and the selectivity at ambient condition can reach 8 and 50 for the CH4−CO2 and N2−CO2 mixture, respectively. Furthermore, the selectivity of CO2 is almost independent of the bulk gas composition for P > 0.1 MPa. The dual-site Langmuir−Freundlich (DSLF) equation is used to fit the adsorption isotherm...