Search results for "Hydrogen fragmentation"

H2 hitting on graphene supported palladium cluster: molecular dynamics simulations

2016

Dissociative adsorption of impinging gas-phase molecular hydrogen (H2) on a palladium cluster (Pd4) supported on defective graphene (C47) was studied by periodic density functional theory molecular dynamics simulations. The H2 on Pd4/C47 collision dynamics were investigated without any particular constraint, except for the Born–Oppenheimer approximation. The study, which had mostly method-testing aims, provided, anyway, valuable information about the collision kinetics of gas-phase molecular hydrogen. This was treated as an impacting projectile having different kinetic energy values. At lower kinetic energies, sticking was ruled by steering effects imputable to the Pd cluster that easily re…