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Ostwald ripening of copper nanoparticles on ceria is clarified. Carbon monoxide (CO) facilitates copper atom detachment and diffusion, enabling stable single-atom catalysts for oxygen reduction reactions.

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Area of Science:

  • Catalysis
  • Materials Science
  • Surface Chemistry

Background:

  • Ostwald ripening drives sintering in supported metal nanoparticle catalysts.
  • Microscopic understanding of nanoparticle sintering remains limited.

Purpose of the Study:

  • To elucidate the atomistic mechanism of Ostwald ripening for copper (Cu) on ceria (CeO2(111)).
  • To investigate the role of carbon monoxide (CO) in facilitating single-atom formation and mobility.

Main Methods:

  • Density functional theory (DFT) calculations were employed.
  • Investigated Cu atom detachment from Cun clusters (n=2-20) on CeO2(111).
  • Examined CO adsorption effects on Cu detachment and diffusion.

Main Results:

  • CO adsorption lowers the detachment energy of Cu atoms from clusters.
  • Cu1-CO species exhibit significantly reduced surface diffusion barriers compared to bare Cu atoms.
  • Cu1-CO species can migrate to step sites, forming stable single-atom motifs.

Conclusions:

  • CO presence promotes efficient Ostwald ripening of Cu/CeO2 catalysts.
  • Single Cu atoms on ceria, stabilized by CO, show high activity for the oxygen reduction reaction (ORR).
  • This work provides a pathway for designing advanced single-atom catalysts.