Sha, Yao and Yu, Ted H. and Merinov, Boris V. and Goddard, William A., III (2014) DFT Prediction of Oxygen Reduction Reaction on Palladium−Copper Alloy Surfaces. ACS Catalysis, 4 (4). pp. 1189-1197. ISSN 2155-5435. https://resolver.caltech.edu/CaltechAUTHORS:20140401-151816264
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Abstract
The high cost of proton exchange membrane fuel cells (PEMFCs) comes largely from the use of platinum-containing electrocatalysts. Despite significant progress made the past decade on reducing the platinum catalyst loading in the PEMFC electrodes, further substantial cost reductions require the replacement of platinum with less expensive nonplatinum electrocatalytic materials. In this study, PdCu alloys have computationally been investigated as possible non-Pt catalysts for oxygen reduction reaction (ORR) in PEMFCs. We used density functional theory (DFT) calculations to determine the structural preference and ORR activity as a function of the composition and structure. Five PdCu alloy surface structures, B2, L1_2, L1_0, L1_1-nonlayered, and L1_1-layered, were considered, and the layered L1_1 surface structure was found to exhibit significantly improved ORR kinetics compared to that of pure Pd.
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Additional Information: | © 2014 American Chemical Society. Publication Date (Web): February 24, 2014. Received: July 1, 2013. Revised: January 24, 2014. We thank Drs. Deborah Myers, John Regalbuto, and Christian Heske for fruitful discussions. Financial support from the U.S. Department of Energy (contract no. DE-AC02-06CH11357) and from the National Science Foundation (grant CBET-1067848) is gratefully acknowledged. The facilities of the Materials and Process Simulation Center used in this study were established with grants from DURIP-ONR, DURIP-ARO, and NSF-CSEM. | ||||||||||
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Subject Keywords: | DFT, ORR, PdCu alloys, surfaces, reaction mechanisms | ||||||||||
Issue or Number: | 4 | ||||||||||
Record Number: | CaltechAUTHORS:20140401-151816264 | ||||||||||
Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20140401-151816264 | ||||||||||
Official Citation: | DFT Prediction of Oxygen Reduction Reaction on Palladium–Copper Alloy Surfaces Yao Sha, Ted H. Yu, Boris V. Merinov, and William A. Goddard, III ACS Catalysis 2014, 4, pp 1189–1197 | ||||||||||
Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | ||||||||||
ID Code: | 44590 | ||||||||||
Collection: | CaltechAUTHORS | ||||||||||
Deposited By: | Ruth Sustaita | ||||||||||
Deposited On: | 01 Apr 2014 22:43 | ||||||||||
Last Modified: | 31 Jan 2020 22:22 |
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