π–π stack driven competitive /complementary adsorption of aromatic compounds on MIL-53(Al)

In this study, the selective adsorption of aromatic compounds on mesoporous MIL-53(Al) was investigated, and followed the order: Biphenyl (Biph) > Triclosan (TCS) > Bisphenol A (BPA) > Pyrogallol (Pyro) > Catechol (Cate) > Phenol (Phen), and exhibited high selectivity toward TCS in bi...

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Bibliographic Details
Published in:Chemosphere (Oxford) 2023-10, Vol.337, p.139377-139377, Article 139377
Main Authors: Li, Hao, Lin, Canyuan, Ma, Ruhui, Chen, Yuancai
Format: Article
Language:English
Subjects:
Adsorption sites
Aromatic compounds
Density functional theory
Site energy distribution
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Summary:In this study, the selective adsorption of aromatic compounds on mesoporous MIL-53(Al) was investigated, and followed the order: Biphenyl (Biph) > Triclosan (TCS) > Bisphenol A (BPA) > Pyrogallol (Pyro) > Catechol (Cate) > Phenol (Phen), and exhibited high selectivity toward TCS in binary compounds. In addition to hydrophobicity and hydrogen bonding, π–π interaction/stacking predominated, and more evidently with double benzene rings. TCS-containing halogens could increase π interaction on the benzene rings via forming Cl–π stacking with MIL-53(Al). Moreover, site energy distribution confirmed that complementary adsorption mainly occurred in the Phen/TCS system, as evidenced by ΔQpri (the decreased solid-phase TCS concentration of the primary adsorbate) 
ISSN:0045-6535
1879-1298
DOI:10.1016/j.chemosphere.2023.139377