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

0315410 - ÚFCH JH 2010 RIV GB eng C - Conference Paper (international conference)
Sklenák, Štěpán - Sobalík, Zdeněk - Tvarůžková, Zdenka - Jansang, Bavornpon - Li, Chengbin - Gao, Fei - Boekfa, Bundet - Benco, L. - Bucko, T. - Hafner, J.
N2O decomposition on iron exchanged ferrierite. A combined periodic DFT and static In-situ FTIR study.
[Rozklad N2O na ferrierite s obsahem železa. Kombinované studium metodou periodické DFT a statickým in-situ FTIR.]
Zeolites and Related Materials: Trends, Targets and Challenges. Oxford: Elsevier B.V./Ltd, 2008 - (Gédéon, A.; Massiani, P.; Babonneau, F.), s. 713-716. Studies in surface science and catalysis, Vol. 174. ISBN 978-0-444-53297-8.
[International FEZA Conference /4./. Paris (FR), 01.09.2008-04.09.2008]
R&D Projects: GA ČR GA203/06/1449
Institutional research plan: CEZ:AV0Z40400503
Keywords : periodic DFT * Fe-zeolite * VASP * ferrierite
Subject RIV: CF - Physical ; Theoretical Chemistry

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 courde 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.

Rozklad N2O na zeolitech typu ferrierite bylo studováno teoreticky s použitím periodické DFT metody a experimentálně s použitím statické in-situ FTIR techniky. Výpočty poskytly reakční energie a bariery pro proces N2O rozkladu. Použili jsme pro to tří definovaných kationtových poloh (alfa, beta-1 a beta-2), které umožnily studovat vliv uspořádání Fe- aktivního centra na průběh rozkladu. Zaměřili jsme se na dvojí roli NO v rozkladu N2O a dále na závislost rozkladu N2O na koncentraci NO a současně i na povaze katalyzátoru.
Permanent Link: http://hdl.handle.net/11104/0165618