Search results for "Palladium cluster"
showing 6 items of 6 documents
Adsorption and reaction of small molecules on palladium clusters: DFT studies
2007
Theoretical study of a palladium cluster on carbonaceous supports
2006
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…
Computational Investigation of Alkynols and Alkyndiols Hydrogenation on a Palladium Cluster
2013
The reaction path leading to the partial and total reduction of alkynols and alkyndiols with general formula R–CH2–C≡C–CH(OH)–R′ and R–CH(OH)–C≡C–CH(OH)–R′ (R, R′ = H, CH3) on a D3h symmetry Pd9 cl...