Chemisorption of silyl radicals onto Pd(100) surface: a computational DFT study

We have investigated the adsorption of silane and silyl radicals onto a Pd(100) surface. The solid metal has been modelled by a 24-atom-2-layer Pd cluster. Density Functional Theory calculations have been performed for the different species approaching the surface, adopting the hybrid B3LYP functional. It is found that all species, in the hollow position, dissociate up to SiH, which is then stable in this position. Dissociated hydrogen atoms are chemisorbed onto the surface in distinct bridge positions. Dissociation mechanism is studied through computation of selected sections of the potential energy surface