Enhanced gas sorption properties of a new sulfone functionalized aluminum metal-organic framework: Synthesis, characterization, and DFT studies

• A new sulfone-functionalized microporous Al based MOF has been reported.
• It showed CO2 uptake of 2.51 mmol g−1 (298 K, 1 atm), 4.40 mmol g−1 (273 K, 1 atm).
• It exhibits H2 uptake of 8.58 mmol g−1 at 77 K (1 atm).
• The mechanism of CO2 gas sorption behavior has been analyzed using DFT.

A new sulfone-functionalized analogue of DUT-5 ([Al(OH) (BPDC)], BPDC = 4,4′-biphenyldicarboxylate) microporous metal-organic framework, [Al(OH) (SBPDC)] (1) (H2SBPDC = 2,2′-sulfone-4,4′-biphenyldicarboxylate), has been synthesized in order to achieve better gas sorption properties over DUT-5. The compound was characterized by powder X-ray diffraction (PXRD), scanning electron microscopy, variable temperature PXRD, thermogravimetric analysis, FT-IR spectroscopy, NMR spectroscopy and gas adsorption measurements. The new MOF forms a 3D porous framework containing 1D inorganic chains which are formed by corner-sharing octahedral AlO6 connected through SBPDC linkers. As determined by gas sorption measurements, the compound 1 exhibits high porosity with the H2 uptake capacity of 8.58 mmol g−1 at 77 K (1 atm) and CO2 uptake of 2.51 mmol g−1 at 298 K (1 atm) or 4.40 mmol g−1 at 273 K (1 atm). The gas sorption experimental results suggested that compound 1 with sulfone functionalized ligand showed higher CO2 and H2 gas uptake than that of isoreticular MOF, DUT-5. The CO2 gas sorption behavior of 1 and DUT-5 has been analyzed with the aid of DFT studies which explained that the sulfone group can enhance the efficiency of CO2 uptake.

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