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N2O decomposition on iron exchanged ferrierite. A combined periodic DFT and static In-situ FTIR study
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SYSNO ASEP 0315410 Document Type C - Proceedings Paper (int. conf.) R&D Document Type Conference Paper Title N2O decomposition on iron exchanged ferrierite. A combined periodic DFT and static In-situ FTIR study Title Rozklad N2O na ferrierite s obsahem železa. Kombinované studium metodou periodické DFT a statickým in-situ FTIR Author(s) Sklenák, Štěpán (UFCH-W) RID, ORCID, SAI
Sobalík, Zdeněk (UFCH-W) RID
Tvarůžková, Zdenka (UFCH-W) RID
Jansang, Bavornpon (UFCH-W)
Li, Chengbin (UFCH-W)
Gao, Fei (UFCH-W)
Boekfa, Bundet (UFCH-W)
Benco, L. (AT)
Bucko, T. (AT)
Hafner, J. (AT)Source Title Zeolites and Related Materials: Trends, Targets and Challenges, Part A. - Oxford : Elsevier B.V./Ltd, 2008 / Gédéon A. ; Massiani P. ; Babonneau F. - ISBN 978-0-444-53297-8 Pages s. 713-716 Number of pages 4 s. Action International FEZA Conference /4./ Event date 01.09.2008-04.09.2008 VEvent location Paris Country FR - France Event type WRD Language eng - English Country GB - United Kingdom Keywords periodic DFT ; Fe-zeolite ; VASP ; ferrierite Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GA203/06/1449 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z40400503 - UFCH-W (2005-2011) Annotation 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. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2010
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