Journal
ACS CATALYSIS
Volume 6, Issue 7, Pages 4388-4393Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acscatal.6b00259
Keywords
ORR; Pt; nanoparticle; nanoalloy; core-shell; generalized coordination number; PEMFC; catalyst-by-design
Categories
Funding
- Towards an Understanding of Catalysis on Nanoalloys (TOUCAN) EPSRC Critical Mass Grant [EP/J010812/1]
- PAPIIT-UNAM [IA 102716]
- Royal Society [RG 120207]
- EPSRC [EP/J010812/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/J010812/1] Funding Source: researchfish
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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 similar to 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.
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