Efficient Gas Adsorption in <b>MUT-11</b>: Insights from Theoretical Calculations and GCMC Simulations

Effective separation of C2H2/CO2, N2/CO2, and H2/CO2 is crucial yet difficult in industrial applications, such as petrochemical production, natural gas processing, and environmental management. The conventional approach of pore sieving faces significant challenges in distinguishing gases with similar properties. In this study, a three-dimensional metal–organic framework (MOF) based on cadmium, referred to as MUT-11 ([Cd2(DBrTPA)2(DMF)3]; where DBrTPA = 2,5-dibromoterephthalic acid), was synthesized using various synthetic methods and extensively characterized using multiple analytical techniques. Additionally, the stability of MUT-11 was evaluated by subjecting it to different organic solvents. To investigate the adsorption properties of CO2, C2H2, N2, and H2 gases in both pure and binary states, the MUT-11 structure underwent rigorous simulation-based analysis employing grand canonical Monte Carlo (GCMC)) simulations. GCMC simulations were utilized to assess the structure’s effectiveness in adsorbing light gases and separating binary mixtures into their individual components under specific thermodynamic conditions. The structure proved to be very efficient in adsorbing at low pressure, CO2, and C2H2 since the pores of the material are filled very early. Similar GCMC simulations were conducted on dual component mixtures of CO2–H2, CO2–N2, and CO2–C2H2. MUT-11 proved to be very selective for CO2 over any other gas studied.