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<p>We study the oxygen reduction reaction (ORR) activity of transition-metal-doped core–shell Cu₆@Ag₃₂ nanoclusters (TM = Fe, Co, Ru, Rh) using density functional theory. A single TM atom replaces a surface Ag atom at a highly active site, modifying the local structure and electronic properties. CI-NEB calculations show that Co and Rh dopants significantly reduce the activation barrier and stabilize the OH* intermediate, leading to superior ORR performance compared to Fe and Ru. Density of states analysis reveals that Co- and Rh-doped clusters have a higher electronic density at the Fermi level, favoring charge transfer and stronger adsorbate interactions. In contrast, Fe and Ru display less favorable energetics and weaker electronic activity. Overall, Co emerges as an efficient and cost-effective dopant, offering clear electronic-structure-based guidelines for designing Ag-based core–shell ORR catalysts.</p> Graphical abstract <p></p>

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Oxygen reduction reaction on TM-doped Cu6Ag32 (TM = Fe, Co, Ru, and Rh) core–shell nanoclusters

  • 期刊论文

  • 发表日期：

    2026年3月16日

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  • Salomón Rodríguez Carrera,
  • Fabian Ambriz Vargas,
  • Norberto Arzate Plata,
  • P. L. Rodríguez Kessler

摘要

We study the oxygen reduction reaction (ORR) activity of transition-metal-doped core–shell Cu₆@Ag₃₂ nanoclusters (TM = Fe, Co, Ru, Rh) using density functional theory. A single TM atom replaces a surface Ag atom at a highly active site, modifying the local structure and electronic properties. CI-NEB calculations show that Co and Rh dopants significantly reduce the activation barrier and stabilize the OH* intermediate, leading to superior ORR performance compared to Fe and Ru. Density of states analysis reveals that Co- and Rh-doped clusters have a higher electronic density at the Fermi level, favoring charge transfer and stronger adsorbate interactions. In contrast, Fe and Ru display less favorable energetics and weaker electronic activity. Overall, Co emerges as an efficient and cost-effective dopant, offering clear electronic-structure-based guidelines for designing Ag-based core–shell ORR catalysts.

Graphical abstract