Direct methane-methanol and benzene-phenol conversions on Fe-ZSM-5 zeolite: theoretical predictions on the reaction pathways and energetics

Article Abstract:

It has been possible to analyze the reaction pathways and the energetics for the direct hydroxylation of methane and of benzene that arise on the surface of Fe-ZSM-5 zeolite. The 'two-step concerted mechanism' should be widely used in analyzing how hydrocarbon hydroxylations are catalyzed by transition-metal oxides.

Research, Methane, Phenols, Phenols (Class of compounds), Methanol

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Mechanistic proposals for direct benzene hydroxylation over Fe-ZSM-5 zeolite

Article Abstract:

A mechanism of direct benzene hydroxylation over Fe-ZSM-5 zeolite from B3LYP density functional theory computations is discussed. A mononuclear iron model supported at the AlO4(super -) of zeolite that catalyzes the conversion of benzene to phenol with N2O is also demonstrated.

All Other Basic Inorganic Chemical Manufacturing, Petrochemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Benzene, Zeolites, Analysis, Hydroxylation, Chemical properties

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Analysis of photoinduced magnetization in a (Co, Fe) Prussian blue model

Article Abstract:

The electronic properties of a modified (Co, Fe) Prussian blue compound are examined by using the extended Huckel crystal orbital technique. This technique employs realistic models that include crystal water, lattice defects and interstitial potassium ions. Although this technique does not include electron-electron interactions, it models orbital interactions, major charge shifts and general orbital energy trends. The results are discussed.

Iron, Iron (Metal), Cobalt, Magnetic properties

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