Monte Carlo molecular simulations in grand canonical ensemble were performed to study the H2S, CO2and CH4adsorption and separation on the MIL-47 and the functionalized MIL-47-X (X = -OH and -OCH3). The preferredsituation for the adsorption of gas molecules on the studied MOFs was also investigated. The calculated ad-sorption isotherms of CO2on the MIL-47 agreed well with the experimental uptakes. Furthermore, the simulatedadsorption selectivities of three MOFs for the CO2/CH4,H2S/CH4and H2S/CO2mixtures were in the order H2S/CH4>H2S/CO2>CO2/CH4. These MOFs had higher selectivity for H2S over CH4indicating that they can begood adsorbents for the H2S separation. The probability distribution of the adsorbed molecules showed that theguest molecules were more localized near the metal centers and functional groups.
