Superatoms as Superior Catalysts: ZrO versus Pd

Area of Science:

• Materials Science
• Catalysis
• Surface Chemistry

Background:

• Single-atom catalysts offer high reactivity but are limited by single active sites and atom migration.
• Existing single-atom catalysts face challenges with multi-reactant adsorption and stability.

Purpose of the Study:

• To introduce and investigate single-superatom catalysts as a superior alternative to single-atom catalysts.
• To explore the catalytic potential of zirconium oxide (ZrO) clusters mimicking palladium (Pd) atom chemistry.

Main Methods:

• Gas-phase reaction studies of Pd and ZrO with small molecules.
• First-principles calculations to study CO2 reduction (CO2-RR) and hydrogen evolution reactions (HER).
• Computational modeling of catalysts supported on graphene, Au(111), and Cu(111) surfaces.

Main Results:

• ZrO demonstrated stronger activation of small molecules compared to Pd.
• Single-superatom catalysts exhibited superior performance in CO2-RR and HER compared to single-atom catalysts.
• ZrO superatoms showed enhanced catalytic activity on various support surfaces.

Conclusions:

• Single-superatom catalysts represent a promising new direction for designing highly efficient catalysts.
• The tunable nature of superatoms allows for tailored catalytic properties.
• Superatoms offer a viable solution to overcome the limitations of single-atom catalysts.