Superatoms as Superior Catalysts

Superatoms are clusters of atoms that mimic the chemistry of atoms and constitute one of the most active research fields in cluster science. They serve as building blocks for novel materials with tailored properties. Single-atom catalysis, featuring a single metal atom deposited on a substrate, has been an active field of research for the past decade. However, single-atom catalysts have limitations, including the presence of only one active site, the use of expensive metals like Pd, Pt, and Rh, and the tendency to migrate and coalesce to form clusters. Our results reveal that single-superatom catalysts deposited on a substrate outperform their corresponding single-atom catalysts not only in stability and activity but also in activating CO2 and N2 molecules, exhibiting low overpotentials for CO2 conversion and NH3 production. The results based on density functional theory suggest a paradigm shift in catalyst design.