“Get in Touch and Keep in Contact”: Interface Effect on the Oxygen Reduction Reaction (ORR) Activity for Supported PtNi Nanoparticles

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Abstract

Elucidating the interplay between shape, chemical composition, and catalytic activity is an essential task in the rational nanocatalyst design process. We investigated the activity of MgO-supported PtNi nanoalloys of ∼1.5 nm toward the oxygen reduction reaction using first-principles simulations. Cuboctahedral-shaped particles result to be more active than truncated octahedra of similar sizes, and alloying produces a quantitative improvement in the catalytic activity independent of the catalyst morphology. Our results suggest a practical recipe for catalyst nanoengineering controlling the chemical composition at the metal/oxide interface. Indeed, Ni atoms in contact with the oxide support reduce the binding energy of molecular oxygen at different adsorption sites.
Original languageEnglish
Pages (from-to)4388–4393
Number of pages6
JournalACS Catalysis
Volume6
Issue number7
Early online date31 May 2016
DOIs
Publication statusPublished - 1 Jul 2016

Keywords

  • ORR
  • Pt
  • Nanoparticle
  • NANOALLOYS
  • Core shell
  • generalized coordination number
  • PEMFC
  • catalyst-by-design

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