We will report here first principles predictions (density functional theory with periodic boundary conditions) of the structures, mechanisms, and acivation barriers for the catalytic activation and functionalization of n-Butane to Maleic Anhydride by Vanadium Phosphate Oxide. We find a complete mechanism for all steps of the reaction, leading to an overall activation barrier less than 22 kcal/mol.In addition we will report the mechanism for activation of propane to acryonitrile on the MoVNbTeOx ammoxidation catalystsCollaborators: Mu-Jeng Chang, Robert (Smith) Nielsen, Ross FuThis 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).

Detailed reaction mechanisms for selective heterogeneous catalysis of alkanes to oxygenates

247th National Meeting (2014)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.