Microkinetic modeling of the decarboxylation and decarbonylation of propanoic acid over Pd(1Â 1Â 1) model surfaces based on parameters obtained from first principles

The reaction mechanism of the decarboxylation and decarbonylation of propanoic acid to alkanes has been investigated over Pd(1 1 1) model surfaces by a combination of microkinetic modeling and density functional theory calculations. The decarbonylation mechanism is preferred over the decarboxylation mechanism at various H2 partial pressures.69