About: Mechanism of Framework Oxygen Exchange in Fe-Zeolites: A Combined DFT and Mass Spectrometry Study

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The role of framework oxygen atoms in N2O decomposition [N2O(g)!N2(g) and 1=2O2(g)] over Fe-ferrierite is investigated employing a combined experimental (N2 18O decomposition in batch experiments followed by mass spectroscopy measurements) and theoretical (density functional theory calculations) approach. The occurrence of the isotope exchange indicates that framework oxygen atoms are involved in the N2O decomposition catalyzed by Fe-ferrierite. Our study, using an Fe-ferrierite sample with iron exclusively present as FeII cations accommodated in the cationic sites, shows that the mobility of framework oxygen atoms in the temperature range: 553 to 593 K is limited to the four framework oxygen atoms of the two AlO4- tetrahedra forming cationic sites that accomodate FeII. They exchange with the Fe extra-framework 18O atom originating from the decomposed N2 18O. We found, using DFT calculations, that O2 molecules facilitate the oxygen exchange. However, the corresponding calculated energy barrier of 87 kcalmol-1 is still very high and it is higher than the assumed experimental value based on the occurrence of the sluggish oxygen exchange at 553 K. The role of framework oxygen atoms in N2O decomposition [N2O(g)!N2(g) and 1=2O2(g)] over Fe-ferrierite is investigated employing a combined experimental (N2 18O decomposition in batch experiments followed by mass spectroscopy measurements) and theoretical (density functional theory calculations) approach. The occurrence of the isotope exchange indicates that framework oxygen atoms are involved in the N2O decomposition catalyzed by Fe-ferrierite. Our study, using an Fe-ferrierite sample with iron exclusively present as FeII cations accommodated in the cationic sites, shows that the mobility of framework oxygen atoms in the temperature range: 553 to 593 K is limited to the four framework oxygen atoms of the two AlO4- tetrahedra forming cationic sites that accomodate FeII. They exchange with the Fe extra-framework 18O atom originating from the decomposed N2 18O. We found, using DFT calculations, that O2 molecules facilitate the oxygen exchange. However, the corresponding calculated energy barrier of 87 kcalmol-1 is still very high and it is higher than the assumed experimental value based on the occurrence of the sluggish oxygen exchange at 553 K. (en)
Title	Mechanism of Framework Oxygen Exchange in Fe-Zeolites: A Combined DFT and Mass Spectrometry Study Mechanism of Framework Oxygen Exchange in Fe-Zeolites: A Combined DFT and Mass Spectrometry Study (en)
skos:prefLabel	Mechanism of Framework Oxygen Exchange in Fe-Zeolites: A Combined DFT and Mass Spectrometry Study Mechanism of Framework Oxygen Exchange in Fe-Zeolites: A Combined DFT and Mass Spectrometry Study (en)
skos:notation	RIV/61388955:_____/13:00389992!RIV14-GA0-61388955
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GA203/09/1627), P(IAA400400812)
http://linked.open...iv/cisloPeriodika	3
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Sobalík, Zdeněk Sklenák, Štěpán Sazama, Petr Nováková, Jana Andrikopoulos, Prokopis C.
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav fyzikální chemie J. Heyrovského AV ČR, v.v.i.
http://linked.open...dnocenehoVysledku	87018
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/13:00389992
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	density functional theory; iron; zeolites (en)
http://linked.open.../riv/klicoveSlovo	zeolites density functional theory iron
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[B1891CD64C57]
http://linked.open...i/riv/nazevZdroje	ChemPhysChem
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	5 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...vavai/riv/projekt	Study of the dynamics of active sites of crystalline nanoporous alumosilicates employing molecular modeling Quantum chemistry investigation of inorganic crystalline micro- and mesoporous catalytic systems
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	14
http://linked.open...iv/tvurceVysledku	Nováková, Jana Sazama, Petr Sobalík, Zdeněk Sklenák, Štěpán Andrikopoulos, Prokopis C.
http://linked.open...ain/vavai/riv/wos	000315142900009
issn	1439-4235
number of pages	11 (xsd:int)
http://bibframe.org/vocab/doi	10.1002/cphc.201200900

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