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Selective oxidation of methane by dinitrogen monoxide on FeZSM-5 zeolites. Ab initio quantum chemical analysis
Authors:A. V. Arbuznikov  G. M. Zhidomirov
Affiliation:(1) Federal Scientific Center, Boreskov Institute of Catalysis, Prospekt Lavrentieva, 5, 630090 Novosibirsk, Russia
Abstract:On the basis of ab initio quantum chemical calculations, we propose the structure and energetics of the species taking part in the selective oxidation of methane by dinitrogen monoxide on FeZSM-5 zeolites. The immediate oxidizing site is reasonably represented by a binuclear iron-hydroxide cluster with a peroxo-like fragment located between iron atoms.
Keywords:FeZSM-5 zeolites  selective oxidation of methane  dinitrogen monoxide    /content/qn6v75277881n8pl/xxlarge945.gif"   alt="  agr"   align="  BASELINE"   BORDER="  0"  >-oxygen  binuclear iron-hydroxide clusters  peroxo fragment  Hartree-Fock and MP2 calculations
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