Optimized Pt-Based Catalysts for Oxygen Reduction Reaction in Alkaline Solution: A First Principle Study

Liu, Shizhong; Liu, Ping

doi:10.1149/2.0171815jes

Title: Optimized Pt-Based Catalysts for Oxygen Reduction Reaction in Alkaline Solution: A First Principle Study

Journal Article · Thu Sep 20 00:00:00 EDT 2018 · Journal of the Electrochemical Society

DOI:https://doi.org/10.1149/2.0171815jes· OSTI ID:1471752

Liu, Shizhong;

The combined density functional theory (DFT) and kinetic Monte Carlo (KMC) is employed to understand the capability of Pt alloys via Pt-X-Pt sandwich motif in tuning the oxygen reduction reaction activity and stability of Pt catalysts in alkaline solution. For X = Fe, Co, Ni, Cu, the structure of Pt-X-Pt alloy is likely to stay under reaction condition for lowering the surface energy. Both Co and Ni are identified as promoters, being able to facilitate the removal of hydroxyl from the surface and the ORR; while all four systems show the enhancement in the stability of surface Pt compared to pure Pt. We find that for X = Ti, Mn, Ce, the alloyed X metal is too active, which tends to anti-segregates to the Pt surface and forms oxides due to the strong X-O interaction. Wherein, the decoration of Ce oxide shows a promoting effect for the ORR on Pt, which induces strain on the neighboring Pt-Pt bonds and helps in release of hydroxyl species; yet it destabilizes the interacted Pt atom and can lead to the deactivation of the catalyst.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0012704

OSTI ID:: 1471752

Alternate ID(s):: OSTI ID: 1473659

Report Number(s):: BNL-209071-2018-JAAM; /jes/165/15/J3090.atom

Journal Information:: Journal of the Electrochemical Society, Journal Name: Journal of the Electrochemical Society Vol. 165 Journal Issue: 15; ISSN 0013-4651

Publisher:: The Electrochemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 10 works

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37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
36 MATERIALS SCIENCE
Alkaline
ORR
Pt alloy

Title: Optimized Pt-Based Catalysts for Oxygen Reduction Reaction in Alkaline Solution: A First Principle Study

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