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Issue 38, 2014
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Enhancing oxygen reduction reaction activity of Pt-shelled catalysts via subsurface alloying

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Abstract

Despite remarkable efforts have been put into the field of Pt-shelled catalysts containing an atomically thin Pt surface layer for the oxygen reduction reaction (ORR) in the last decade, further development of new Pt-shelled catalysts is still necessary. Here, a new set of Pt-shelled catalysts by subsurface alloying with early transition metals such as Mn and Fe is predicted to be a good candidate for the ORR by using density functional theory (DFT) calculations. Trends in oxygen reduction activity of Pt–alloy catalysts are determined with calculations of oxygen binding by using the slab and cluster models. It is found that the subsurface alloys by the incorporation of submonolayer M (M = Mn and Fe) into Pt(111) in the slab model result in the enhancement of ORR activity, compared with the well-known Pt(111)–skin–M, pure Pt, and Pt3M alloy catalysts. For the cluster model, the Pt12Mn and Pt12Fe clusters are also found to be the optimal catalysts for the ORR. It is expected that this work can open up new opportunities for enhancing the ORR activity of Pt–alloy catalysts by subsurface alloying.

Graphical abstract: Enhancing oxygen reduction reaction activity of Pt-shelled catalysts via subsurface alloying

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Supplementary files

Article information


Submitted
01 Jul 2014
Accepted
10 Aug 2014
First published
12 Aug 2014

Phys. Chem. Chem. Phys., 2014,16, 20377-20381
Article type
Communication

Enhancing oxygen reduction reaction activity of Pt-shelled catalysts via subsurface alloying

D. Cheng, X. Qiu and H. Yu, Phys. Chem. Chem. Phys., 2014, 16, 20377
DOI: 10.1039/C4CP02863E

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