A Caltech Library Service

DFT Prediction of Oxygen Reduction Reaction on Palladium−Copper Alloy Surfaces

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. doi:10.1021/cs4009623.

Full text is not posted in this repository. Consult Related URLs below.

Use this Persistent URL to link to this item:


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.

Item Type:Article
Related URLs:
URLURL TypeDescription
Yu, Ted H.0000-0003-3202-0981
Merinov, Boris V.0000-0002-2783-4262
Goddard, William A., III0000-0003-0097-5716
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.
Funding AgencyGrant Number
Department of Energy (DOE)DE-AC02-06CH11357
Office of Naval Research (ONR)UNSPECIFIED
Army Research Office (ARO)UNSPECIFIED
Subject Keywords:DFT, ORR, PdCu alloys, surfaces, reaction mechanisms
Issue or Number:4
Record Number:CaltechAUTHORS:20140401-151816264
Persistent URL:
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
Deposited By: Ruth Sustaita
Deposited On:01 Apr 2014 22:43
Last Modified:10 Nov 2021 16:53

Repository Staff Only: item control page