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Improved Non-Pt Alloys for the Oxygen Reduction Reaction at Fuel Cell Cathodes Predicted from Quantum Mechanics

Yu, Ted H. and Sha, Yao and Merinov, Boris V. and Goddard, William A., III (2010) Improved Non-Pt Alloys for the Oxygen Reduction Reaction at Fuel Cell Cathodes Predicted from Quantum Mechanics. Journal of Physical Chemistry C, 114 (26). pp. 11527-11533. ISSN 1932-7447.

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Based on studies on Pt_3Co and Pt_3Ni, we developed the hypothesis that improved alloy catalysts for the oxygen reduction reaction (ORR) at fuel cell cathodes should have a surface layer that is noble (e.g., Pt, Pd, or Rh) while the second layer should have ~50% electropositive metal to decrease the critical barriers for ORR, and we used quantum mechanics (QM) to examine 80 binary alloys of composition Y_3X, where Y = Pt, Pd, Rh, and X is any of the three rows of transition metals (columns 3−11). This study identified that for Pd_3X, good segregating alloys include X = Re (best), W, Os, Mo, Ru, Ir, Tc, Rh, Co, Ta, Nb, and Ni. Of these we selected Pd_3W as particularly promising since it is known experimentally to form an ordered alloy and was found to have a desirable d-band center. We then examined the critical barriers for various steps of the ORR with Pd_3W and compared them to the analogous barriers for Pt, Pt_3Co, and Pd. These results suggest that Pd_3W will exhibit ORR properties dramatically improved over pure Pd and close to that of pure Pt. The cost of Pd_3W is ~6 times less than pure Pt, suggesting that Pd_3W catalysts might lead to significant decreases in catalyst cost, while maintaining performance.

Item Type:Article
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URLURL TypeDescription DOIArticle
Yu, Ted H.0000-0003-3202-0981
Merinov, Boris V.0000-0002-2783-4262
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2010 American Chemical Society. Received: March 18, 2010; Revised Manuscript Received: May 14, 2010. Publication Date (Web): June 10, 2010. This work was supported by the U.S. Department of Energy under grant DE-AC02-06CH11357. The facilities of the Materials and Process Simulation Center (MSC) used in this study were established with grants from DURIP-ONR, DURIP-ARO, and NSF-MRI. Additional support for fuel cell research in the MSC is provided by Ford Scientific Research Laboratories. We thank Dr. Deborah Meyers, Dr. Gerald Voecks, and Prof. Clemens Heske for useful discussions.
Funding AgencyGrant Number
Department of Energy (DOE)DE-AC02-06CH11357
Office of Naval Research (ONR)UNSPECIFIED
Army Research Office (ARO)UNSPECIFIED
Ford Scientific Research LaboratoriesUNSPECIFIED
Issue or Number:26
Record Number:CaltechAUTHORS:20100720-093232084
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Official Citation:Improved Non-Pt Alloys for the Oxygen Reduction Reaction at Fuel Cell Cathodes Predicted from Quantum Mechanics Ted H. Yu, Yao Sha, Boris V. Merinov, William A. Goddard III The Journal of Physical Chemistry C 2010 114 (26), 11527-11533
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:19119
Deposited By: Tony Diaz
Deposited On:30 Jul 2010 22:18
Last Modified:31 Jan 2020 22:15

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