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

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F08%3A00315410" target="_blank" >RIV/61388955:_____/08:00315410 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
N2O decomposition on iron exchanged ferrierite. A combined periodic DFT and static In-situ FTIR study
Original language description
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 theentire 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 theN2O decomposition and furthermore on the dependence of the N2O decomposition on the NO concentration as well as on the nature of the iron-zeolite.
Czech name
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Czech description
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Project
<a href="/en/project/GA203%2F06%2F1449" target="_blank" >GA203/06/1449: Quantum chemistry modeling of structure, properties and catalytic activity of zeolites employing embedding approaches</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2008
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Article name in the collection
Zeolites and Related Materials: Trends, Targets and Challenges
ISBN
978-0-444-53297-8
ISSN
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e-ISSN
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Number of pages
4
Pages from-to
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Publisher name
Elsevier B.V./Ltd
Place of publication
Oxford
Event location
Paris
Event date
Sep 1, 2008
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
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