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• W4293511044 abstract "Rare-earth polynuclear metal-organic frameworks (RE-MOFs) have demonstrated high durability for caustic acid gas adsorption and separation based on gas adsorption to the metal clusters. The metal clusters in the RE-MOFs traditionally contain RE metals bound by μ3-OH groups connected via organic linkers. Recent studies have suggested that these hydroxyl groups could be replaced by fluorine atoms during synthesis that includes a fluorine-containing modulator. Here, a combined modeling and experimental study was undertaken to elucidate the role of metal cluster fluorination on the thermodynamic stability, structure, and gas adsorption properties of RE-MOFs. Through systematic density-functional theory calculations, fluorinated clusters were found to be thermodynamically more stable than hydroxylated clusters by up to 8-16 kJ/mol per atom for 100% fluorination. The extent of fluorination in the metal clusters was validated through a 19F NMR characterization of 2,5-dihydroxyterepthalic acid (Y-DOBDC) MOF synthesized with a fluorine-containing modulator. 19F magic-angle spinning NMR identified two primary peaks in the isotropic chemical shift (δiso) spectra located at -64.2 and -69.6 ppm, matching calculated 19F NMR δiso peaks at -63.0 and -70.0 ppm for fluorinated systems. Calculations also indicate that fluorination of the Y-DOBDC MOF had negligible effects on the acid gas (SO2, NO2, H2O) binding energies, which decreased by only ∼4 kJ/mol for the 100% fluorinated structure relative to the hydroxylated structure. Additionally, fluorination did not change the relative gas binding strengths (SO2 > H2O > NO2). Therefore, for the first time the presence of fluorine in the metal clusters was found to significantly stabilize RE-MOFs without changing their acid-gas adsorption properties." @default.
• W4293511044 created "2022-08-30" @default.
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• W4293511044 date "2022-08-09" @default.
• W4293511044 modified "2023-10-15" @default.
• W4293511044 title "Dramatic Enhancement of Rare-Earth Metal–Organic Framework Stability Via Metal Cluster Fluorination" @default.
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• W4293511044 doi "https://doi.org/10.1021/jacsau.2c00259" @default.
• W4293511044 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36032529" @default.
• W4293511044 hasPublicationYear "2022" @default.
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