First-principles simulation identifying metal dimers suitable for catalyzing oxygen-reduction reactions

Density-functional calculations were performed to find metal dimers that are suitable electrocatalysts for O-2 reduction. Desirable dimers were selected among Ni-2, Ru-2, Pd-2, Pt-2, and Au,, and a series of FPMD simulations was done to confirm the effectiveness Of Pt-2 as a catalyst for O-2 reduction.