Ab Initio Molecular Dynamics Study of Hot Atom Dynamics after Dissociative Adsorption of H2 on Pd(100)

The relaxation of hot hydrogen atoms upon the dissociative adsorption of H-2 on Pd(100) was studied by ab initio molecular dynamics simulations based on density functional theory, modeling the full dissociative adsorption process in a consistent manner. In spite of the nonlinear dependence of every single trajectory on the run conditions, on the average it is the energy dissipation to the substrate that determines the mean distance of the two H atoms after adsorption which amounts to three to four lattice units and provides an upper bound for heavier species such as oxygen.