N2O decomposition on iron exchanged ferrierite. A combined periodic DFT and static in-situ FTIR study
- Author(s)
- Stepán Sklenak, Zdenek Sobalik, Zdenka Tvaruzkova, Bavornpon Jansang, Chengbin Li, Fei Gao, Bundet Boekfa, Lubomir Benco, Tomas Bucko, Juergen Hafner
- Abstract
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(s)
- Computational Materials Physics
- External organisation(s)
- Czech Academy of Sciences
- Journal
- Studies in surface science and catalysis
- Volume
- 174
- Pages
- 713–716
- No. of pages
- 4
- ISSN
- 0167-2991
- DOI
- https://doi.org/10.1016/S0167-2991(08)80296-0
- Publication date
- 2008
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 104017 Physical chemistry
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/n2o-decomposition-on-iron-exchanged-ferrierite-a-combined-periodic-dft-and-static-insitu-ftir-study(9ebf6501-da51-4ac1-97e8-04d2ce12dd1d).html