Effect of an Electric Field on the Adsorption of Metal Clusters on Boron-Doped Carbon Surfaces

Fuel cell catalysts can lose their activity over a period of time due to the sintering of the nanometer-sized catalyst particles. However, the sintering of metal clusters on carbon supports may be reduced by increasing the interaction between the metal and the support. To manipulate this metal−support interaction, carbon-substituted boron defects were introduced in a graphite lattice, and the adsorption energies of metal clusters (Pt, PtRu, and Au) on the pristine and on the boron-doped carbon were calculated using first-principles density functional theory. The metal−support interaction was also calculated in the presence of an external electric field. Although the metal−support interaction is slightly weakened in the electric field, the boron-doped carbons are still predicted to maintain a significant stabilizing effect.