Supported transition metal oxides are widely used as catalysts in selective oxidation processes. Cluster models and periodic models have been used in quantum chemical studies of the oxidative dehydrogenation of light alkanes and the oxidation of methanol to formaldehyde. A detailed mechanism is derived, and the effect of different supporting oxides such as SiO2, Al2O3, ZrO2, and CeO2 on the activity of supported vanadium oxides is analyzed. The remarkably high activity observed for vanadia catalysts supported on ceria directly relates to a special synergy between the ceria support and the supported oxide (vanadia). Two types of experimental model catalysts have been crucial in reaching these conclusions: thin films studied with surface science tools and gas phase clusters studied with mass spectrometry and IR photodissociation spectroscopy. For the latter, we substitute Fe, Co and Ni for Al in (Al2O3)4+ and examine the structure and reactivity changes caused by the substitution.

C-H bond activation by metal oxides - quantum chemistry, surface science, and gas phase clusters

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