Structural and electronic properties of a trimetallic nanoparticle catalyst: Ru5PtSn

Density functional theory is used to explore the trimetallic nanoparticle catalyst Ru5PtSn. Results are presented for the catalyst precursor PtRu5(CO)15(μ-SnPh2)(μ6-C), as well as for Ru5PtCSn and Ru5PtSn in the gas phase and for Ru5PtCSn supported on the (0 0 1) face of α-christobalite. Removal of the ligands introduces marked structural relaxations in the metal core. Whereas, the ligand-stabilized system has a large HOMO–LUMO gap, such a separation is not present for Ru5PtCSn and Ru5PtSn. Ru5PtCSn is predicted to be anchored to the α-christobalite surface via RuO bonds.