Ligand effects on surface oxide at RhPd(100) alloy surfaces: A density functional theory calculation study

Density functional theory calculations were applied to a study on ligand effects on a Pd surface oxide formed on RhPd(100) alloy surfaces. It was found that chemical composition of the topmost layer of alloy significantly influences on the electronic structure of the Pd surface oxide. Such interlayer ligand effects are originating from the Rh-O and Pd-O interactions between the topmost layer of alloy and the Pd surface oxide. These effects give rise to substantial changes in binding energies of adsorbates and could change catalytic activity depending on atomic fraction of the Rh-Pd alloy.

Automated summary

Density functional theory calculations were used to study the ligand effects on a Pd surface oxide formed on RhPd(100) alloy surfaces. It was found that the electronic structure of the Pd surface oxide is significantly influenced by the chemical composition of the topmost layer of the alloy. Interlayer ligand effects originating from Rh-O and Pd-O interactions between the topmost layer of the alloy and the Pd surface oxide lead to substantial changes in binding energies of adsorbates and could alter catalytic activity depending on the atomic fraction of the Rh-Pd alloy.