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Title: Morphology Tailoring of Pt Nanocatalysts for the Oxygen Reduction Reaction: The Paradigm of Pt 13

Abstract

Understanding the relationship between the morphology of Pt nanocatalysts and their catalytic performance towards the oxygen reduction reaction (ORR) is important for their applications as electrocatalysts. In this work, using density functional theory calculations, we investigate structural properties, ORR activity, and CO tolerance of five morphological forms of the Pt13 cluster. Four of these are lowenergy, lower symmetry conformations (Pt13-1 and Pt13-4 have CS symmetry, Pt13-2 and Pt13-3 are of C2v symmetry) and the fifth (Pt13-5) is a higher energy, icosahedral structure. Our results indicate that of the five considered, Pt13-1 and Pt13-2 possesses the best, overall comparable, combination of catalytic characteristics—activity and CO tolerance—relevant to the ORR. Computational characterization of morphology-dependent catalytic properties of sub-nano and nanosized particles herein can inform the design and synthesis of nanocatalysts with superior targeted functionalities

Authors:
 [1];  [2];  [3];  [1]
  1. State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029 P.R. China
  2. Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne IL 60439 USA; Illinois Applied Research Institute, University of Illinois at Urbana-Champaign, Champaign IL 61820 USA
  3. Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne IL 60439 USA
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Institute for Atom-efficient Chemical Transformations (IACT); Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science - Office of Basic Energy Sciences - Chemical Sciences, Geosciences, and Biosciences Division; National Natural Science Foundation of China (NNSFC)
OSTI Identifier:
1390922
DOE Contract Number:  
AC02-06CH11357
Resource Type:
Journal Article
Journal Name:
ChemNanoMat
Additional Journal Information:
Journal Volume: 1; Journal Issue: 7; Journal ID: ISSN 2199-692X
Publisher:
Wiley
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; CO oxidation; nanocatalysts; oxygen reduction reaction; platinum; proton exchange membrane fuel cells

Citation Formats

Zhang, Wei, Sumer, Aslihan, Jellinek, Julius, and Cheng, Daojian. Morphology Tailoring of Pt Nanocatalysts for the Oxygen Reduction Reaction: The Paradigm of Pt 13. United States: N. p., 2015. Web. doi:10.1002/cnma.201500107.
Zhang, Wei, Sumer, Aslihan, Jellinek, Julius, & Cheng, Daojian. Morphology Tailoring of Pt Nanocatalysts for the Oxygen Reduction Reaction: The Paradigm of Pt 13. United States. doi:10.1002/cnma.201500107.
Zhang, Wei, Sumer, Aslihan, Jellinek, Julius, and Cheng, Daojian. Mon . "Morphology Tailoring of Pt Nanocatalysts for the Oxygen Reduction Reaction: The Paradigm of Pt 13". United States. doi:10.1002/cnma.201500107.
@article{osti_1390922,
title = {Morphology Tailoring of Pt Nanocatalysts for the Oxygen Reduction Reaction: The Paradigm of Pt 13},
author = {Zhang, Wei and Sumer, Aslihan and Jellinek, Julius and Cheng, Daojian},
abstractNote = {Understanding the relationship between the morphology of Pt nanocatalysts and their catalytic performance towards the oxygen reduction reaction (ORR) is important for their applications as electrocatalysts. In this work, using density functional theory calculations, we investigate structural properties, ORR activity, and CO tolerance of five morphological forms of the Pt13 cluster. Four of these are lowenergy, lower symmetry conformations (Pt13-1 and Pt13-4 have CS symmetry, Pt13-2 and Pt13-3 are of C2v symmetry) and the fifth (Pt13-5) is a higher energy, icosahedral structure. Our results indicate that of the five considered, Pt13-1 and Pt13-2 possesses the best, overall comparable, combination of catalytic characteristics—activity and CO tolerance—relevant to the ORR. Computational characterization of morphology-dependent catalytic properties of sub-nano and nanosized particles herein can inform the design and synthesis of nanocatalysts with superior targeted functionalities},
doi = {10.1002/cnma.201500107},
journal = {ChemNanoMat},
issn = {2199-692X},
number = 7,
volume = 1,
place = {United States},
year = {2015},
month = {8}
}

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