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Keywords:

  • ab initio calculations;
  • density functional calculations;
  • oxidation;
  • reaction mechanisms;
  • zeolites
Thumbnail image of graphical abstract

Nanostructured Fe-ZSM-5: Structures and reactivities of an Fe-exchanged ZSM-5 zeolite (see picture, the blue and red spheres represent Fe and O atoms, respectively) for decomposition of nitrous oxide and oxidation of methane to methanol were investigated using density functional theory calculations and a two-layered ONIOM (our own n-layer integrated molecular orbital and molecular mechanics) scheme that explicitly takes into account the extended zeolitic framework.