Theoretical Investigation of the Selective Oxidation of Methane to Methanol on Nanostructured Fe‐ZSM‐5 by the ONIOM Method

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.