Evaluation of the Inhibiting Effect of Organic Compounds on the Adsorption of Iodine Compounds in Cation-Exchanged Zeolites: A DFT Study

Hessou, Etienne Paul; Jabraoui, Hicham; Chebbi, Mouheb; Chibani, Siwar; Cantrel, Laurent; Badawi, Michaël

doi:10.1007/978-3-319-70548-4_37

Cited by 6 publications

(1 citation statement)

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“…They have been synthesized and exchanged with many different extra framework cations such as Na + , K + , Rb + , Cs + , Ag + , Ca 2+ and Ba 2+ [39,40]. In addition, faujasites are often used as a molecular sieve, an application that exploits their adsorption properties, and in the selective catalytic reduction process [26,33,41]. Accordingly, for many years now, faujasites have been used in the refining industry as the catalytically active commponent in cracking catalysts [42][43][44].…”

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confidence: 99%

Adsorption of Toluene and Water over Cationic-Exchanged Y Zeolites: A DFT Exploration

et al. 2021

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In this study, density functional theory (DFT) calculations have been performed to investigate the adsorption mechanisms of toluene and water onto various cationic forms of Y zeolite (LiY, NaY, KY, CsY, CuY and AgY). Our computational investigation revealed that toluene is mainly adsorbed via π–interactions on alkalis exchanged Y zeolites, where the adsorbed toluene moiety interacts with a single cation for all cases with the exception of CsY, where two cations can simultaneously contribute to the adsorption of the toluene, hence leading to the highest interaction observed among the series. Furthermore, we find that the interaction energies of toluene increase while moving down in the alkaline series where interaction energies are 87.8, 105.5, 97.8, and 114.4 kJ/mol for LiY, NaY, KY and CsY, respectively. For zeolites based on transition metals (CuY and AgY), our calculations reveal a different adsorption mode where only one cation interacts with toluene through two carbon atoms of the aromatic ring with interaction energies of 147.0 and 131.5 kJ/mol for CuY and AgY, respectively. More importantly, we show that water presents no inhibitory effect on the adsorption of toluene, where interaction energies of this latter were 10 kJ/mol (LiY) to 47 kJ/mol (CsY) higher than those of water. Our results point out that LiY would be less efficient for the toluene/water separation while CuY, AgY and CsY would be the ideal candidates for this application.

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