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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F13%3A00389992" target="_blank" >RIV/61388955:_____/13:00389992 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1002/cphc.201200900" target="_blank" >http://dx.doi.org/10.1002/cphc.201200900</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/cphc.201200900" target="_blank" >10.1002/cphc.201200900</a>

Result language

angličtina

Original language name

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

Original language 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

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2013

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

ChemPhysChem

ISSN

1439-4235

e-ISSN

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Volume of the periodical

14

Issue of the periodical within the volume

3

Country of publishing house

DE - GERMANY

Number of pages

11

Pages from-to

520-531

UT code for WoS article

000315142900009

EID of the result in the Scopus database

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