Numerical calculation of the activation energy and the pre-exponential factor that characterize the molecular oxygen dissociative adsorption on Pd(1 1 1) are performed in the framework of the adiabatic model developed in Part I of this paper. The transition states for two reaction mechanisms are located on the three-dimensional potential energy surface. The calculated characteristics of these transition states are in reasonable agreement with published theoretical data. A pictorial representation of the reaction path on the potential surface is given for one of the reaction mechanisms.
- Density functional calculations
- Metallic surfaces