Erkal, TS;
Shamsuddin, N;
Kirmizialtin, S;
Yazaydin, AO;
(2022)
Computational Investigation of Structure-Function Relationship in Fluorine-Functionalized MOFs for PFOA Capture from Water.
Journal of Physical Chemistry C
, 127
(6)
pp. 3204-3216.
10.1021/acs.jpcc.2c07737.
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Abstract
A strategy that can be used to develop metal-organic frameworks (MOFs) to capture per- and poly-fluoroalkyl substances (PFAS) from water is functionalizing them with fluorine moieties. We investigated different fluorine-functionalization strategies and their performance in removing PFAS from water using molecular simulations. Perfluorooctanoic acid (PFOA), one of the most widely encountered PFAS in water sources, was used as the probe molecule. Our simulations show that fluorine functionalization by incorporating fluorinated anions as bridging ligands in MOFs creates additional binding sites for PFOA; however, the same sites also attract water molecules, which casts doubt on their potential use. In contrast, trifluoromethyl or fluorine substitution of the MOF ligands results in higher hydrophobicity. However, the pores fluorinated with this method should have the optimum size to accommodate PFOA. Likewise, post-synthetic fluorine functionalization of MOFs through grafting of perfluorinated alkanes showed increased PFOA affinity. Fluorine-functionalized MOFs with high hydrophobicity and optimized pore sizes can effectively capture PFOA from water at very low concentrations of PFOA.
| Type: | Article |
|---|---|
| Title: | Computational Investigation of Structure-Function Relationship in Fluorine-Functionalized MOFs for PFOA Capture from Water |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1021/acs.jpcc.2c07737 |
| Publisher version: | https://doi.org/10.1021/acs.jpcc.2c07737 |
| Language: | English |
| Additional information: | © 2023 The Authors. Published by American Chemical Society. Original content in this paper is licensed under the terms of the Creative Commons Attribution 4.0 International (CC BY 4.0) Licence (https://creativecommons.org/licenses/by/4.0/). |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Chemical Engineering |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10165691 |
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