Detailed reaction mechanisms for selective transformation of alkanes to oxygenates by heterogeneous transition metal oxide catalysts

Abstract

We will report here first principles predictions (d. functional theory with periodic boundary conditions) of the structures, mechanisms, and acivation barriers for the catalytic activation and functionalization of propene and propane to acrolein and acrylnitrile by mixed metal oxide catalysts and Butane to Maleic Anhydride by Vanadium Phosphate Oxide. It is most fitting to describe this work at this symposium in honor of Jim Burrington reciveing the ACS ENFL Division "Distinguished Researcher Award" because it is Jim and Bob Grasselli that in ∼1980 first got me interested in studying the catalysis on such complex systems by showing me the clever expts. they had carreried out to provide mechanistically insights. Collaborators: Mu- Jeng Chang, Robert (Smith) Nielsen, Ross Fu. This work was supported by the Center for Catalytic Hydrocarbon Functionalization, an Energy Frontier Research Center, DOE DE- SC0001298, Chevron USA Inc (Robert Saxton and Oleg Mironov) and the National Science Foundation (CHE- 1214158, Carol Bessel and Carlos Murillo).

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