Table of Contents Author Guidelines Submit a Manuscript
Journal of Chemistry
Volume 2015, Article ID 932616, 11 pages
Research Article

Design of Pd-Based Bimetallic Catalysts for ORR: A DFT Calculation Study

College of Chemistry and Chemical Engineering, Hunan University of Arts and Science, Changde, Hunan 415000, China

Received 14 May 2015; Revised 14 July 2015; Accepted 15 July 2015

Academic Editor: Demeter Tzeli

Copyright © 2015 Lihui Ou. 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.


Developing Pd-lean catalysts for oxygen reduction reaction (ORR) is the key for large-scale application of proton exchange membrane fuel cells (PEMFCs). In the present paper, we have proposed a multiple-descriptor strategy for designing efficient and durable ORR Pd-based alloy catalysts. We demonstrated that an ideal Pd-based bimetallic alloy catalyst for ORR should possess simultaneously negative alloy formation energy, negative surface segregation energy of Pd, and a lower oxygen binding ability than pure Pt. By performing detailed DFT calculations on the thermodynamics, surface chemistry and electronic properties of Pd-M alloys, Pd-V, Pd-Fe, Pd-Zn, Pd-Nb, and Pd-Ta, are identified theoretically to have stable Pd segregated surface and improved ORR activity. Factors affecting these properties are analyzed. The alloy formation energy of Pd with transition metals M can be mainly determined by their electron interaction. This may be the origin of the negative alloy formation energy for Pd-M alloys. The surface segregation energy of Pd is primarily determined by the surface energy and the atomic radius of M. The metals M which have smaller atomic radius and higher surface energy would tend to favor the surface segregation of Pd in corresponding Pd-M alloys.