Computational Investigation of Structure–Function Relationship in Fluorine-Functionalized MOFs for PFOA Capture from Water

نویسندگان

چکیده

A strategy that can be used to develop metal–organic frameworks (MOFs) capture per- and poly-fluoroalkyl substances (PFAS) from water is functionalizing them with fluorine moieties. We investigated different fluorine-functionalization strategies their performance in removing PFAS using molecular simulations. Perfluorooctanoic acid (PFOA), one of the most widely encountered sources, was as probe molecule. Our simulations show functionalization by incorporating fluorinated anions bridging ligands MOFs creates additional binding sites for PFOA; however, same also attract molecules, which casts doubt on potential use. In contrast, trifluoromethyl or substitution MOF results higher hydrophobicity. However, pores this method should have optimum size accommodate PFOA. Likewise, post-synthetic through grafting perfluorinated alkanes showed increased PFOA affinity. Fluorine-functionalized high hydrophobicity optimized pore sizes effectively at very low concentrations

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ژورنال

عنوان ژورنال: Journal of Physical Chemistry C

سال: 2023

ISSN: ['1932-7455', '1932-7447']

DOI: https://doi.org/10.1021/acs.jpcc.2c07737