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Received September 6, 2018
Accepted October 30, 2018
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A Computational Study on the Adsorption Characteristics of Hydrocarbons (Propylene, n-Butane and Toluene) by uing Cation-exchanged ZSM-5 Zeolites
Department of Chemical Engineering, Pukyong National University, 45, Yongso-ro, Nam-gu, Busan, 48513, Korea
Korean Chemical Engineering Research, December 2018, 56(6), 909-913(5), 10.9713/kcer.2018.56.6.909 Epub 4 December 2018
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Abstract
A hydrocarbon trap (HT) plays an important role of controlling vehicle emissions in the so-called cold emission period by holding hydrocarbons until three way catalysts (TWCs) are thermally activated. In this study, we have investigated the adsorption characteristics of cation (H, La, K, and Ag)-exchanged ZSM-5 zeolites for hydrocarbons (propylene, n-butane, and toluene) by DFT (density functional theory)-based computational chemistry. Cation exchange is to improve the hydrothermal stability of zeolites and their adsorption capacity, thereby rendering cationexchanged zeolites promising materials for HT. The idea of cluster approximation makes the calculation of adsorption energies superbly efficient in computation. The results showed that Ag-exchanged ZSM-5 would be the best for the adsorption of all three adsorbates, without often encountered Ag oxidation in experiments. Besides, the hydrothermal stability of La-exchanged ZSM-5 was confirmed from the change of geometrical parameters by cation exchange, and it showed good adsorption capacity for propylene and toluene. Hydrogen-exchanged ZSM-5 was also good for hydrogen adsorption, but had poor hydrothermal stability.
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References
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He X, Huang X, Wang Z, Yan Y, Micro. Meso. Mater., 142, 398 (2011)
Ines T, Silvia I, Pedro P, Carlos T, Joaquı´n C, Jesus S, J. Phys. Chem. C, 111, 4702 (2007)
Busco CA, barbaglia M, broyer B, Bolis GMF, Ugliengo P, Thermochemica Acta, 418, 3 (2004)
Ivanov AV, Graham GW, Shelef M, Appl. Catal. B: Environ., 21(4), 243 (1999)
Zheng A, Liu SB, Deng F, Macro. Micro. Mater., 121, 158 (2009)
Jiang S, Huang S, Qin L, Tu W, Zhu J, Tian H, Wang P, J. Mol. Sci.: THEOCHEM, 962, 1 (2010)
Won YS, Lee J, Kim CS, Park SS, Surf. Sci., 603, L31 (2009)
Li Y, Liu H, Zhu J, He P, Wang P Tian H, Micro. Macro. Mater, 142, 621 (2011)
