CO2 capture and separation over N2 and CH4 in nanoporous MFM-300(In, Al, Ga, and In-3N): Insight from GCMC simulations

CO2 capture and separation over N2 and CH4 in MFM-300(In, Al, Ga, and In-3N) were investigated by grand canonical Monte Carlo (GCMC) simulations. Results showed that four nanoporous MFM-300 materials could construct a feasible CO2 adsorption environment with suitable surface area, pore size, and porosity. MFM-300(In) exhibited an excellent CO2 adsorption uptake of 8.0 mmol g−1 at 298 K and 1.0 bar. At the low pressures, the CO2 adsorption uptake was in the sequence of MFM-300(In) > MFM-300(Al) > MFM-300(Ga) > MFM-300(In-3N) with the sharp “ramp-up” type selectivity. At the equilibrium state, the selectivities of CO2/N2 and CO2/CH4 in MFM-300(In) reached up to 300 and 120, respectively. The adsorption heat and interactions of CO2-CO2 and CO2–framework were then analyzed to elucidate the adsorption ability, adsorption uptake, selectivity, and interaction mode of three gases in four MFM-300 materials. This work highlighted the potential nanoporous materials of MFM-300(In, Al, Ga, and In-3N) for CO2 capture and separation over N2 and CH4.