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

Abstract

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.

Authors:
; ORCiD logo
Publication Date:
Research Org.:
Brookhaven National Lab. (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1471752
Alternate Identifier(s):
OSTI ID: 1473659
Report Number(s):
BNL-209071-2018-JAAM
Journal ID: ISSN 0013-4651; /jes/165/15/J3090.atom
Grant/Contract Number:  
SC0012704
Resource Type:
Journal Article: Published Article
Journal Name:
Journal of the Electrochemical Society
Additional Journal Information:
Journal Name: Journal of the Electrochemical Society Journal Volume: 165 Journal Issue: 15; Journal ID: ISSN 0013-4651
Publisher:
The Electrochemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; Alkaline; ORR; Pt alloy

Citation Formats

Liu, Shizhong, and Liu, Ping. Optimized Pt-Based Catalysts for Oxygen Reduction Reaction in Alkaline Solution: A First Principle Study. United States: N. p., 2018. Web. doi:10.1149/2.0171815jes.
Liu, Shizhong, & Liu, Ping. Optimized Pt-Based Catalysts for Oxygen Reduction Reaction in Alkaline Solution: A First Principle Study. United States. doi:10.1149/2.0171815jes.
Liu, Shizhong, and Liu, Ping. Thu . "Optimized Pt-Based Catalysts for Oxygen Reduction Reaction in Alkaline Solution: A First Principle Study". United States. doi:10.1149/2.0171815jes.
@article{osti_1471752,
title = {Optimized Pt-Based Catalysts for Oxygen Reduction Reaction in Alkaline Solution: A First Principle Study},
author = {Liu, Shizhong and Liu, Ping},
abstractNote = {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.},
doi = {10.1149/2.0171815jes},
journal = {Journal of the Electrochemical Society},
issn = {0013-4651},
number = 15,
volume = 165,
place = {United States},
year = {2018},
month = {9}
}

Journal Article:
Free Publicly Available Full Text
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