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

Effective\nseparation of C<sub>2</sub>H<sub>2</sub>/CO<sub>2</sub>, N<sub>2</sub>/CO<sub>2</sub>, and H<sub>2</sub>/CO<sub>2</sub> is\ncrucial yet difficult in industrial applications, such as petrochemical\nproduction, natural gas processing, and environmental management.\nThe conventional approach of pore sieving faces significant challenges\nin distinguishing gases with similar properties. In this study, a\nthree-dimensional metal–organic framework (MOF) based on cadmium,\nreferred to as <b>MUT-11</b> ([Cd<sub>2</sub>(DBrTPA)<sub>2</sub>(DMF)<sub>3</sub>]; where DBrTPA = 2,5-dibromoterephthalic acid),\nwas synthesized using various synthetic methods and extensively characterized\nusing multiple analytical techniques. Additionally, the stability\nof <b>MUT-11</b> was evaluated by subjecting it to different\norganic solvents. To investigate the adsorption properties of CO<sub>2</sub>, C<sub>2</sub>H<sub>2</sub>, N<sub>2</sub>, and H<sub>2</sub> gases in both pure and binary states, the <b>MUT-11</b> structure\nunderwent rigorous simulation-based analysis employing grand canonical\nMonte Carlo (GCMC)) simulations. GCMC simulations were utilized to\nassess the structure’s effectiveness in adsorbing light gases\nand separating binary mixtures into their individual components under\nspecific thermodynamic conditions. The structure proved to be very\nefficient in adsorbing at low pressure, CO<sub>2</sub>, and C<sub>2</sub>H<sub>2</sub> since the pores of the material are filled very\nearly. Similar GCMC simulations were conducted on dual component mixtures\nof CO<sub>2</sub>–H<sub>2</sub>, CO<sub>2</sub>–N<sub>2</sub>, and CO<sub>2</sub>–C<sub>2</sub>H<sub>2</sub>. <b>MUT-11</b> proved to be very selective for CO<sub>2</sub> over\nany other gas studied.