Molecular modeling of nitrosamines adsorbed on H-ZSM-5 zeolite: An ONIOM study
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Publication Details
Author list: Pinisakul A., Kritayakornupong C., Ruangpornvisuti V.
Publisher: Springer
Publication year: 2008
Journal: Journal of Molecular Modeling (1610-2940)
Volume number: 14
Issue number: 11
Start page: 1035
End page: 1041
Number of pages: 7
ISSN: 1610-2940
eISSN: 0948-5023
Languages: English-Great Britain (EN-GB)
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Abstract
Binding energies of nitrosamine compounds, N-nitrosamine (NA), N-methyl-N-nitrososamine (NMA), N-ethyl-N-nitrososamine (NEA), N,N-dimethyl-N-nitrosoamine (NDMA), N-ethyl-N-methyl-N-nitrosoamine (NEMA) and N,N-diethyl-N-nitrosoamine (NDEA) on the H-ZSM-5 zeolite were obtained using the ONIOM(B3LYP/6-31G(d):AM1) approach. Based on amino and imino isomers of nitrosamines, there are two adsorption configurations on the H-ZSM-5 for NA (as NA_a and NA_i), NMA (as NMA_a and NMA_i) and NEA (as NEA_a and NEA_i). The relative binding energies of nitrosamines are in order: NA_a > NMA_a ∼ NEA_a > NA_i > NMA_i ∼ NEA_i > NEMA ∼ NDEA > NDMA. The order of adsorption selectivity for nitrosamines of the H-ZSM-5 is NA_a ∼ NA_i >> NMA_a ∼ NEA_a > NDMA ∼ NMA_i ∼ NEMA > NDEA ∼ NEA_i. The selective recognition of the NA by the H-ZSM-5 was obviously found. © Springer-Verlag 2008.
Keywords
DFT, Nitrosamines, Selectivity
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