Natural gas purification and biogas recovery require
efficient
separation of CO2 from CH4, as CH4 is increasingly being recognized as a promising substitute for petroleum
due to its environmentally sustainable nature, abundance in natural
resources, and economic benefits. In the present work, a 3D Cd-based
metal–organic framework, [Cd2(DBrTPA)2(DMF)3] (MUT-11) 2,5-[dibromoterephthalic
acid (DBrTPA) and dimethyl formamide (DMF)] was synthesized using
a combination of different synthetic methods and fully characterized
via several techniques. Additionally, a variety of organic solvents
were employed to perform the solvent stability test. The MUT-11 structure was subjected to Grand Canonical Monte Carlo and molecular
dynamics simulations to study the adsorption characteristics of CO2 and CH4 gases in both pure and binary states.
The results acquired through the simulation-based analysis revealed
that the adsorption of CO2 is dominant in all pressure
and temperature conditions.