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Efficient SO2 Capture Mediated via a Gradient Electric Field in Electron-Rich Conjugated Porous Aromatic Frameworks
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DOI：10.1021/acsami.5c21777.png)
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Abstract
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The deep removal of sulfur dioxide (SO2) from flue gas is of significant importance for environmental protection, yet developing adsorbents with high uptake capacity and selectivity, as well as excellent cycling stability, remains a formidable challenge. Herein, two porous aromatic frameworks (PAFs) with electron-rich conjugated structures (termed PAF-TrP and PAF-SBF) were prepared for the selective capture of SO2 from flue gas. A systematic investigation involving static gas adsorption, dynamic breakthrough experiments, stability tests, and molecular-level simulations demonstrated that both PAFs exhibit an exceptional SO2 capture performance. Under conditions of 298 K and 1 bar, the uptake capacities of SO2 in PAF-TrP and PAF-SBF reach 259.1 and 344.7 cm–3·g–1, respectively. The IAST (ideal adsorbed solution theory) selectivities of PAF-TrP and PAF-SBF toward SO2 in the SO2/N2 binary gas mixture are 4159.3 ∼ 902.8 and 3769.1 ∼ 844.3, respectively, at 298 K and 1 bar. Molecular-level simulation calculations based on density functional theory (DFT) revealed the intrinsic mechanism underlying the highly selective SO2 capture by the two PAFs. Specifically, the localized charge separation on the electron-rich aromatic conjugated frameworks of both PAFs generates a gradient electric field, which induces strong dipole–dipole and dipole−π interactions with polar SO2 molecules. Additionally, the construction mode of the two PAFs via strong covalent linkages endows them with remarkable stability and favorable regenerability. This study represents a meaningful endeavor toward developing high-performance adsorbents for flue gas desulfurization.
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