N2O decomposition on iron exchanged ferrierite. A combined periodic DFT and static in-situ FTIR study

Autor(en)

Stepán Sklenak, Zdenek Sobalik, Zdenka Tvaruzkova, Bavornpon Jansang, Chengbin Li, Fei Gao, Bundet Boekfa, Lubomir Benco, Tomas Bucko, Juergen Hafner

Abstrakt

The decomposition of N2O on the iron exchanged ferrierite zeolite was studied computationally employing a periodic DFT approach and experimentally using a static and in-situ FTIR method. The calculations yielded the reaction energies and barriers for the entire course of the N2O decomposition. We used three distinctive cationic sites (Alpha, Beta-1 and Beta-2) to study the effects of the local arrangements of the Fe active site on the course of the decomposition. We focused on the dual role of NO in the N2O decomposition and furthermore on the dependence of the N2O decomposition on the NO concentration as well as on the nature of the iron-zeolite.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

Czech Academy of Sciences

Journal

Studies in surface science and catalysis

Band

174

Seiten

713–716

Anzahl der Seiten

4

ISSN

0167-2991

DOI

https://doi.org/10.1016/S0167-2991(08)80296-0

Publikationsdatum

2008

Peer-reviewed

Ja

ÖFOS 2012

104017 Physikalische Chemie

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/9ebf6501-da51-4ac1-97e8-04d2ce12dd1d