Abstract
In this study, we present the adsorption behavior of NO, NO 2 and H 2 O on trivalent rare-earth ion-exchanged ZSM-5 (RE-ZSM-5; RE = La, Ce, Nd, Sm, Gd and Dy) using density functional theory. The results show that Ce-ZSM-5 is more effective for the activation of NO x than La-ZSM-5 and Nd-ZSM-5, which is in good agreement with experimental results. The present investigation also suggests that Dy-ZSM-5 has a considerable ability for the activation of NO 2 as compared to Sm-ZSM-5 and Gd-ZSM-5. Furthermore, the Ce-, Nd- and Dy-analogues posses a quite stronger affinity for NO x and that the low affinity of H 2 O indicate the poisoning resistance ability of these catalysts. In addition, the relationship between the adsorption energy of NO and the contribution of NO-2π g 1 molecular orbital was also investigated in the NO/RE-ZSM-5 adsorption complex.
Original language | English |
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Pages (from-to) | 283-288 |
Number of pages | 6 |
Journal | Applied Surface Science |
Volume | 202 |
Issue number | 3-4 |
DOIs | |
Publication status | Published - 2002 Dec 30 |
Keywords
- Adsorption
- Density functional theory
- Molecular orbital
- NO and H O
- Rare earth
- ZSM-5
ASJC Scopus subject areas
- Chemistry(all)
- Condensed Matter Physics
- Physics and Astronomy(all)
- Surfaces and Interfaces
- Surfaces, Coatings and Films