Microkinetic Modeling of HCN Formation from Methane and Nitrogen with the Addition of Vibrational Energy Effects

A microkinetic model was constructed that modeled the formation of hydrogen cyanide from methane and nitrogen on the platinum (111) surface using elementary reaction data found in the literature and calculated using density functional theory. Vibrational energy effects were then added to the model to simulate the plasma effects for the nitrogen dissociation reaction and methane to methyl group reaction. The model showed that an increase in vibrational energy for the nitrogen dissociation reaction assisted in the formation of HCN, while the increase in vibrational energy for the methane to methyl reaction did not.