A DFT Calculation Screening of Pt-Based Bimetallic Catalysts for Oxygen Reduction

Authors

Li-hui OU, College of Chemistry and Chemical Engineering, Hunan University of Arts and Science, Changde 415000 Hunan, China
Sheng-li CHEN, College of Chemistry and Molecular Sciences，Wuhan University，Wuhan 430072，Hubei，China;Follow

Corresponding Author

Sheng-li CHEN(slchen@whu.edu.cn)

Abstract

Developing Pt-lean catalysts for oxygen reduction reaction (ORR) is the key for large-scale application of proton exchange membrane fuel cell (PEMFC). In this paper, we have proposed a multiple-descriptor strategy for screening efficient and durable ORR alloy catalysts of low Pt content. We argue that an ideal Pt-based bimetallic alloy catalyst for ORR should possess simultaneously negative alloy formation energy, negative surface segregation energy of Pt and a lower oxygen binding ability than pure Pt. By performing detailed DFT calculations on the thermodynamics, surface chemistry and electronic properties of various Pt-M alloys (M refers to non-precious transition metals in the periodic table), Pt-V，Pt-Fe，Pt-Co，Pt-Ni，Pt-Cu，Pt-Zn，Pt-Mo，Pt-W are predicted to have improved catalytic activity and durability for ORR, most of which have indeed been reported to have excellent ORR catalytic performance in the literature. It is suggested that the ORR performance of Pt-Zn and Pt-Mo systems deserve detailed theoretical and experimental investigations.

Graphical Abstract

Keywords

density functional theory calculations, catalyst design, Pt-based bimetallic alloys

DOI Link

https://doi.org/10.61558/2993-074X.2936

Publication Date

2013-02-28

Online Available Date

2012-07-05

Revised Date

2012-06-30

Received Date

2012-06-04

Recommended Citation

Li-hui OU, Sheng-li CHEN. A DFT Calculation Screening of Pt-Based Bimetallic Catalysts for Oxygen Reduction[J]. Journal of Electrochemistry, 2013 , 19(1): Article 10.
DOI: 10.61558/2993-074X.2936
Available at: https://jelectrochem.xmu.edu.cn/journal/vol19/iss1/10

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