Computational Characterization of Adsorptive Desulfurization Using Metal–Organic Frameworks

Le résumé fourni par la source

Metal–organic frameworks (MOFs) are promising materials for selectively removing sulfur contaminants from petroleum fuels. Unlike gas adsorption, there are no clear rules for their desulfurization performance in liquid fuels. In this work, we use MOF-505, UMCM-150, and MOF-177 as representative materials and perform molecular dynamics simulations to investigate the interactions between the MOFs and two commonly observed organosulfur compounds, benzothiophene (BT) and 4,6-dimethyldibenzothiophene (DMDBT), in the absence and presence of a model fuel isooctane. From the simulations, we find that the conjugated organosulfur compounds bind to the MOF linkers through π stacking, and the difference in the intermolecular forces allows for their separation from the isooctane solvents. The chemical nature of the molecules and the size matching effect combine to modulate the adsorption geometries, translational and rotational movements, and uptake efficiencies of BT and DMDBT. These findings reveal the key interactions that drive the binding of BT and DMDBT in the three MOFs, which will aid the design of materials for efficient adsorptive desulfurization to produce clean fuels.

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