HYDROGEN MOLECULE DISSOCIATION ON PT NI(111) SYSTEMS/

In the present work we consider with a molecular orbital model the H-2 dissociation mechanism on a Pt layer grown on Ni(111), and comparativ ely, on the pure metal components, The metallic substrate was represen ted by a four layers cluster, In the bimetallic case, the overall adia batic energy profile is less stable in comparison with Pt(111), All th ese results are in good agreement with experimental evidence and can b e explained using electronic structure arguments.