Fischer, Gerd ; Goursot, Annick ; Coq, Bernard ; Delahay , Gerard ; Pal, Sourav (2006) Theoretical study of N2O reduction by CO in Fe-BEA zeolite ChemPhysChem, 7 (8). pp. 1795-1801. ISSN 1439-4235
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Official URL: http://onlinelibrary.wiley.com/doi/10.1002/cphc.20...
Related URL: http://dx.doi.org/10.1002/cphc.200600228
Abstract
Quantum mechanical (QM) and QM/molecular mechanics (MM) studies of the full catalytic cycle of N2O reduction by CO in Fe-BEA zeolite, that is, oxidation of BEA-Fe by N2O and reduction of BEA-Fe-αO by CO, is presented. A large QM cluster, representing half of the channel of the BEA zeolite, is used. The contribution of the MM embedding to the calculated activation energies is found to be negligible. The minimum-energy paths for N2O decomposition and reduction with CO are calculated using the nudged elastic band (NEB) method. Calculated and experimental activation energies are in good agreement. The two possible orientations for the gaseous molecules adsorbing on the Fe site that are found lead to different activation energies.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to John Wiley and Sons, Inc. |
| Keywords: | Density Functional Calculations; Iron; Nitrogen Oxides; Reaction Mechanisms; Zeolites |
| ID Code: | 25983 |
| Deposited On: | 04 Dec 2010 10:45 |
| Last Modified: | 05 Mar 2011 04:51 |
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