J. Limtrakul et al., Adsorption of unsaturated hydrocarbons on zeolites: the effects of the zeolite framework on adsorption properties of ethylene, CHEM P LETT, 349(1-2), 2001, pp. 161-166
The adsorption properties of ethylene on H-Faujasite (H-FAU) and H-ZSM-5 ze
olites have been investigated by both the cluster and embedded cluster appr
oaches at the MP2 and B3LYP levels of theory using the 6-31 G(d, p) basis s
et. The effects of the Madelung potential were found to be important. The c
alculated MP2 adsorption energy of -13.55 kcal/mol for the [C2H4]/H-ZSM-5 c
omplex is larger than that of -8.2 kcal/mol for the [C2H4]/H-FAU complex. T
his is consistent with the experimental observation that the ZSM-5 is more
acidic than that of FAU zeolite. The adsorption energy for the [C2H4]/H-FAU
complex is comparable with the experimental estimate of about -9 kcal/mol
for ethylene adsorbed on the H-FAU zeolite. (C) 2001 Elsevier Science B.V.
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