Hydrogen adsorption and dissociation on small platinum clusters: An electronic structure density functional study

摘要

Here we have studied hydrogen molecule adsorption on small platinum clusters. The generalized gradient approximation to density functional theory has been used and spin-orbit coupling was included self-consistently. In general, dissociative adsorption of a hydrogen molecule on a top site was found common for all sizes of platinum clusters considered here. To study charging effects on H_2 adsorption, calculations of relaxed H_2Pt_n~- were performed. Multiple hydrogen adsorptions were also considered, which show an interesting dependency on the cluster size.