Molecular dynamics study of H2 dissociation on H-covered Pd(100)

We employ classical molecular dynamics calculations based on density-functional theory molecule-surface interaction potentials to study H-coverage effects on H2 dissociative adsorption on Pd 100 . In contrast with one of the basic assumptions of the widely used Langmuir model, we have found that a single isolated H-vacancy is enough to spontaneously dissociate low-energy H2 molecules on H-covered Pd 100 . We also show that for a given initial coverage e.g., =1 /2 , the dissociative adsorption probability of low-energy H2 molecules can vary by a factor of five depending on the particular arrangement of the H adatoms on the surface.