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

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:
 [1] ; ORCiD logo [2]
  1. State Univ. of New York (SUNY), Stony Brook, NY (United States). Chemistry Dept.
  2. Brookhaven National Lab. (BNL), Upton, NY (United States). Chemistry Dept.
Publication Date:
Report Number(s):
BNL-209071-2018-JAAM
Journal ID: ISSN 0013-4651
Grant/Contract Number:
SC0012704
Type:
Published Article
Journal Name:
Journal of the Electrochemical Society
Additional Journal Information:
Journal Volume: 165; Journal Issue: 15; Journal ID: ISSN 0013-4651
Publisher:
The Electrochemical Society
Research Org:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; Alkaline; ORR; Pt alloy
OSTI Identifier:
1471752
Alternate Identifier(s):
OSTI ID: 1473659

Liu, Shizhong, and Liu, Ping. Optimized Pt-Based Catalysts for Oxygen Reduction Reaction in Alkaline Solution: A First Principle Study. United States: N. p., 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. 2018. "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},
number = 15,
volume = 165,
place = {United States},
year = {2018},
month = {9}
}

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