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Catalysts 2015, 5(3), 1193-1201; doi:10.3390/catal5031193

Pt Monolayer Electrocatalyst for Oxygen Reduction Reaction on Pd-Cu Alloy: First-Principles Investigation

1
Physical Sciences Department, United Technologies Research Center, East Hartford, CT 06108, USA
2
Department of Chemical and Biomolecular Engineering, Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong
3
Pratt & Whitney Program Office, United Technologies Research Center, East Hartford, CT 06108, USA
*
Author to whom correspondence should be addressed.
Academic Editor: Keith Hohn
Received: 30 May 2015 / Revised: 25 June 2015 / Accepted: 26 June 2015 / Published: 6 July 2015
(This article belongs to the Special Issue Electrocatalysis in Fuel Cells)
View Full-Text   |   Download PDF [971 KB, uploaded 6 July 2015]   |  

Abstract

First principles approach is used to examine geometric and electronic structure of the catalyst concept aimed to improve activity and utilization of precious Pt metal for oxygen reduction reaction in fuel cells. The Pt monolayers on Pd skin and Pd1-xCux inner core for various compositions x were examined by building the appropriate models starting from Pd-Cu solid solution. We provided a detailed description of changes in the descriptors of catalytic behavior, d-band energy and binding energies of reaction intermediates, giving an insight into the underlying mechanism of catalytic activity enhancement based on the first principles density functional theory (DFT) calculations. Structural properties of the Pd-Cu bimetallic were determined for bulk and surfaces, including the segregation profile of Cu under different environment on the surface. View Full-Text
Keywords: DFT; core-shell catalyst; electronic structure DFT; core-shell catalyst; electronic structure
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Peles, A.; Shao, M.; Protsailo, L. Pt Monolayer Electrocatalyst for Oxygen Reduction Reaction on Pd-Cu Alloy: First-Principles Investigation. Catalysts 2015, 5, 1193-1201.

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