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In natural gas (NG), significant amounts of hydrogen sulfide (H 2 S) and carbon dioxide (CO 2 ) are the most menacing contaminants that cause degradation of the purity of fuel. We considered fluorine-functionalized MOFs and employed cheaper and faster computational simulation techniques to understand the adsorption process. Hence, this includes structural optimization of newly designed fluorine-functionalized MOF with Density Functional Theory (DFT) and further Grand Canonical Monte Carlo (GCMC) simulation at room temperature on those MOFs for understanding in detail the adsorptive separation process on sour gases. However, the main emphasis has been made on the adsorptive separation of H 2 S gas from sour gas. Eventually, the fluorination of organic ligand in [(SiF 6 )Ni(1,2-di(pyridin-4-yl)ethyne) 2 ] MOF has resulted in an excellent H 2 S/CO 2  separation performance from NG because of the different geometrical isomers. The cis isomer of 1,2-di(pyridin-4-yl)ethyne as ligand in MOF, i.e., SIFSIX-Ni-dpe-3-cis, shows a high CO 2  affinity than H 2 S; on the contrary, the trans isomer of 1,2-di(pyridin-4-yl)ethyne as ligand in MOF, i.e., SIFSIX-Ni-dpe-3-trans, has H 2 S selective over CO 2  and CH 4 . So, the resulting affinity variation indicates that structural variation by the stereochemistry of ligands in MOF plays a significant role in NG purification, which is further validated through detailed molecular simulation analysis.

Molecular level investigation on the impact of geometric isomers as fluorinated ligands in SIFSIX MOF for natural gas sweetening