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Theoretical Investigation of the Selective Oxidation of Methane to Methanol on Nanostructured Fe‐ZSM‐5 by the ONIOM Method
Author(s) -
Pantu Piboon,
Pabchanda Suwat,
Limtrakul Jumras
Publication year - 2004
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200400156
Subject(s) - oniom , chemistry , methanol , methane , zsm 5 , density functional theory , zeolite , oxide , decomposition , computational chemistry , molecular orbital , inorganic chemistry , molecule , catalysis , organic chemistry
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.