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• W4328124525 abstract "Abstract The anthropogenic carbon dioxide (CO 2 ) that is the main cause of the greenhouse effect has become subject to many studies of gas capture, storage, and separation. P[n]A‐based supramolecular organic frameworks (SOF) have emerged as a promising candidate for capturing and separation of CO 2 . Experimental studies show high adsorption rates and selectivity for CO 2 over other gases such as methane (CH 4 ) and nitrogen (N 2 ). [Advanced Materials 26, 7027 (2014)] However, a full understanding of CO 2 adsorption in P[n]A is still missing. Using density functional theory (DFT) based calculations, we found that CO 2 can be adsorbed by P[5]A in different positions. The most favorable adsorption position is within the cavity of P[5]A. The CO 2 molecule adsorbs by forming hydrogen bonds or by π‐π interaction with the benzene rings of P[5]A. Also CH 4 and N 2 can be physisorbed by P[5]A, but with lower binding energies, which can be explained by the weaker quadrupole moments and polarizabilities of CH 4 and N 2 . Our investigations are the basis for targeted design and optimization of a potential application of P[5]A in CO 2 capture, storage, and separation." @default.
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• W4328124525 date "2023-03-21" @default.
• W4328124525 modified "2023-09-26" @default.
• W4328124525 title "Computational Study of the Adsorption of Small Gas Molecules on Pillar[5]arenes" @default.
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• W4328124525 doi "https://doi.org/10.1002/slct.202204215" @default.
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