N2O decomposition on Fe- and Co-ZSM-5: A density functional study

2008-09-30
Fellah, Mehmet Ferdi
Önal, Işık
Density functional theory (DFT) calculations are employed to study N2O decomposition on relaxed [(SiH3)(4)AlO4M] (where M = Fe, Co) cluster models representing Fe- and Co-ZSM-5 surfaces and Fe-ZSM-5 channel cluster. The catalytic cycle steps are completed both for Fe- and Co-ZSM-5 clusters. It is found that the general trend of the results obtained is in agreement with experimental and theoretical literature: Co-ZSM-5 has a lower activation energy barrier than Fe-ZSM-5 and O-2 desorption step is the rate-limiting step for both clusters. The activation barrier for the decomposition of the first N2O molecule inside a Fe-ZSM-5 channel cluster increases in comparison with that of the cluster model indicating a channel effect on the activation barrier. The activation barrier reported for the channel cluster is 12.63 kcal/mol. This is also in good agreement with experimental literature.
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Citation Formats
M. F. Fellah and I. Önal, “N2O decomposition on Fe- and Co-ZSM-5: A density functional study,” CATALYSIS TODAY, pp. 410–417, 2008, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/30686.