Nanoporous Metal–Organic Framework Based on Furan-2,5-Dicarboxylic Acid with High Potential in Selective Adsorption and Separation of Gas Mixtures

Today, due to the momentary release of carbon dioxide and increasing global heat, solutions that prevent the release of this greenhouse gas into the atmosphere are very important. In this work, a nanoporous sorbent with a 3D framework and chemical formula of [Ca1.5(FDC)1.5(DMF)] (MUT-13) (FDC2–= furan-2,5-dicarboxylate, DMF= N,N-dimethylformamide) was prepared in different synthetic routes. Single crystal of MUT-13 was identified by X-ray crystallographic analysis and other physicochemical analyses. Then, with the help of GCMC, the performance of MUT-13 was simulated in the adsorption of various gases (CO2, H2, C2H2, CH4, and N2) under different temperature and pressure conditions. Also, the potential of MUT-13 in separating carbon dioxide from binary mixtures (CO2/CH4, CO2/N2, CO2/H2 and CO2/C2H2) was investigated. The results indicated that the sorption structure has a high capacity to adsorb carbon dioxide (6.2 mmol.g–1) and acetylene (5.5 mmol.g–1) molecules in environmental conditions. It also shows a separation greater than 5000 and 2000 for the mixture of CO2:H2 at low and high pressures, respectively. This good performance of MUT-13 in adsorbing and separating carbon dioxide compared to other MOF-based adsorbents can be related to the surface of its pores decorated by the heteroatom of the ligand and the presence of unsaturated metal centers in its structure.