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First-principles transition state study of oxygen reduction reaction on Pt (111) surface modified by subsurface transition metals

Published online by Cambridge University Press:  06 March 2012

Zhiyao Duan ,
Aditi Datta  and
Guofeng Wang
Zhiyao Duan
Affiliation:
Department of Mechanical Engineering and Material Science, University of Pittsburgh, Pittsburgh, PA 15261, U.S.A.
Aditi Datta
Affiliation:
Department of Mechanical Engineering and Material Science, University of Pittsburgh, Pittsburgh, PA 15261, U.S.A.
Guofeng Wang
Affiliation:
Department of Mechanical Engineering and Material Science, University of Pittsburgh, Pittsburgh, PA 15261, U.S.A.
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Abstract

We have performed first-principles density functional theory calculations to investigate how subsurface 3d transition metals M (M = Ni, Co, Fe, Ti, or V) affect the energetics and mechanisms of oxygen reduction reaction (ORR) on the outermost Pt mono-surface layer of Pt/M (111) surfaces. We found that the alteration of the ORR mechanism pathway can explain the activity enhancement for ORR on the Pt/M (111) surfaces.

Keywords

catalyticsurface chemistrysimulation
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1384: Symposium B – Advanced Materials for Fuel Cells , 2012 , mrsf11-1384-b06-03
Copyright
Copyright © Materials Research Society 2012

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