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

The Journal of Physical Chemistry C, Год журнала: 2023, Номер 127(6), С. 3204 - 3216

Опубликована: Фев. 3, 2023

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

Язык: Английский

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Experimental and density functional theory investigation of surface-modified biopolymer for improved adsorption of mixtures of per- and polyfluoroalkyl substances in water

Water Research, Год журнала: 2024, Номер 255, С. 121458 - 121458

Опубликована: Март 12, 2024

Язык: Английский

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Non-conventional sorption materials for the removal of legacy and emerging PFAS from water: A review

Emerging contaminants, Год журнала: 2024, Номер 10(3), С. 100303 - 100303

Опубликована: Фев. 8, 2024

and polyfluoroalkyl substances (PFAS) are a class of ubiquitous, persistent, hazardous pollutants that raise concerns for human health the environment. Typically, PFAS removal from water relies on adsorption techniques using conventional sorption materials like activated carbons (ACs) ion exchange resins (IERs). However, there is continuous search more efficient performing adsorbent to better address wide range chemical structures in environment, increase their selectivity, achieve an overall high capacity faster uptake kinetics. In this context, results application non-conventional (i.e., readily available biological-based proteins advanced nanocomposites cyclodextrins) reported discussed consideration following criteria: i) efficiency kinetics legacy (e.g., PFOA, PFBA) as well newly-introduced emerging GenX), ii) representativity environmental conditions experimental setup use environmentally relevant concentrations), iii) regenerability, reusability applicability materials, iv) role material modifications adsorption. From review, it emerged organic frameworks, nano(ligno)cellulosic-based layered double hydroxides among most promising herein investigated adsorption, was also observed presence fluorine- amine-moieties structure improve both selectivity uptake. lack data real environments costs involved means research still its infancy need further investigation.

Язык: Английский

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“Forever chemicals” detection: A selective nano-enabled electrochemical sensing approach for perfluorooctanoic acid (PFOA)

Chemical Engineering Journal, Год журнала: 2024, Номер 491, С. 151821 - 151821

Опубликована: Май 1, 2024

Язык: Английский

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Cutting-edge technologies and relevant reaction mechanism difference in treatment of long- and short-chain per- and polyfluoroalkyl substances: A review

Chemosphere, Год журнала: 2024, Номер 354, С. 141692 - 141692

Опубликована: Март 13, 2024

Язык: Английский

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