Stabilization of platinum clusters by substitutional boron dopants in carbon supports

To stabilize platinum clusters on carbon supports, carbon substituted boron dopants were introduced in graphite and fullerene models, and the binding energies of Pt-1 to Pt-6 clusters on the carbon supports were investigated using first- principles density functional theory (DFT) calculations. The adsorption energies of the Pt clusters increased significantly in the presence of boron. The adsorption energies of Ru-1 and Au-1 were also found to dramatically increase in the presence of boron.