DFT Calculations on N2O Decomposition by Binuclear Fe Complexes in Fe/ZSM-5 Full article
Journal |
The Journal of Physical Chemistry B
ISSN: 1520-6106 , E-ISSN: 1520-5207 |
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Output data | Year: 2001, Volume: 105, Number: 49, Pages: 12297-12302 Pages count : 6 DOI: 10.1021/jp0108566 | ||||
Tags | ACTIVE-SITE; ADSORPTION COMPLEXES; SELECTIVE OXIDATION; NOX REDUCTION; NITROUS-OXIDE; ZEOLITES; CATALYSTS; ZSM-5; REACTIVITY; FEZSM-5 | ||||
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Abstract:
N2O decomposition catalyzed by oxidized Fe clusters localized in the micropores of Fe/ZSM-5 has been studied using the DFT approach and a binuclear cluster model of the active site. Three different reaction routes were found, depending on temperature and water pressure. The results show that below 200 °C the binuclear cluster is hydroxylated and is probably inactive. Above this temperature and up to 500 °C the catalytic site has the [HO−Fe−O−Fe−OH]2+ structure, and above 500 °C the site is predominantly [Fe−O−Fe]2+. The reaction paths on the latter two forms of the site are similar. N2O dissociates on each of the Fe ions with subsequent oxygen recombination and desorption. Some of the side reactions including NO formation are also considered.
Cite:
Yakovlev A.L.
, Zhidomirov G.M.
, van Santen R.A.
DFT Calculations on N2O Decomposition by Binuclear Fe Complexes in Fe/ZSM-5
The Journal of Physical Chemistry B. 2001. V.105. N49. P.12297-12302. DOI: 10.1021/jp0108566 WOS Scopus РИНЦ
DFT Calculations on N2O Decomposition by Binuclear Fe Complexes in Fe/ZSM-5
The Journal of Physical Chemistry B. 2001. V.105. N49. P.12297-12302. DOI: 10.1021/jp0108566 WOS Scopus РИНЦ
Dates:
Submitted: | Mar 6, 2001 |
Published online: | Nov 15, 2001 |
Published print: | Dec 1, 2001 |
Identifiers:
Web of science | WOS:000172727200012 |
Scopus | 2-s2.0-0035856695 |
Elibrary | 41817905 |
Chemical Abstracts | 2001:828696 |
Chemical Abstracts (print) | 136:25949 |
OpenAlex | W2062410073 |