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Nano Research 2015, 8(10): 3394-3403 https://doi.org/10.1007/s12274-015-0839-2
Research Article | Issue | Published: 11 September 2015

First-principles computational study of highly stable and active ternary PtCuNi nanocatalyst for oxygen reduction reaction

Show Author's Information Seung Hyo Noh1,  Byungchan Han2( ),  Takeo Ohsaka1( )
Department of Electronic ChemistryInterdisciplinary Graduate School of Science and EngineeringTokyo Institute of Technology, Nagatsuta, Midori-ku, Yokohama4259-G1-5, 226-8502Japan
Department of Chemical and Biomolecular EngineeringYonsei University, Seoul120-749Republic of Korea
Keywords:
stability, density functional theory, durability, nanoparticle, alloy, ternary alloy
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Noh SH, Han B, Ohsaka T. First-principles computational study of highly stable and active ternary PtCuNi nanocatalyst for oxygen reduction reaction. Nano Research, 2015, 8(10): 3394-3403. https://doi.org/10.1007/s12274-015-0839-2
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Abstract Full text Electronic supplementary material About this article

Using density functional theory (DFT) calculations, we rationally designed metallic nanocatalysts with ternary transition metals for oxygen reduction reactions (ORRs) in fuel cell applications. We surrounded binary core—shell nanoparticles with a Pt skin layer. To overcome surface segregation of the core 3-d transition metal, we identified the binary alloy Cu0.76Ni0.24 as having strongly attractive atomic interactions by computationally screening 158 different alloy configurations using energy convex hull theory. The PtskinCu0.76Ni0.24 nanoparticle showed better electrochemical stability than pure Pt nanoparticles ~3 nm in size. We propose that the underlying mechanism originates from favorable compressive strain on Pt for ORR catalysis and atomic interactions among the nanoparticle shells for electrochemical stability. Our results will contribute to accurate identification and innovative design of promising nanomaterials for renewable energy systems.


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About this article

First-principles computational study of highly stable and active ternary PtCuNi nanocatalyst for oxygen reduction reaction

Show Author's information Seung Hyo Noh1, Byungchan Han2( ), Takeo Ohsaka1( )
Department of Electronic ChemistryInterdisciplinary Graduate School of Science and EngineeringTokyo Institute of Technology, Nagatsuta, Midori-ku, Yokohama4259-G1-5, 226-8502Japan
Department of Chemical and Biomolecular EngineeringYonsei University, Seoul120-749Republic of Korea

Abstract

Using density functional theory (DFT) calculations, we rationally designed metallic nanocatalysts with ternary transition metals for oxygen reduction reactions (ORRs) in fuel cell applications. We surrounded binary core—shell nanoparticles with a Pt skin layer. To overcome surface segregation of the core 3-d transition metal, we identified the binary alloy Cu0.76Ni0.24 as having strongly attractive atomic interactions by computationally screening 158 different alloy configurations using energy convex hull theory. The PtskinCu0.76Ni0.24 nanoparticle showed better electrochemical stability than pure Pt nanoparticles ~3 nm in size. We propose that the underlying mechanism originates from favorable compressive strain on Pt for ORR catalysis and atomic interactions among the nanoparticle shells for electrochemical stability. Our results will contribute to accurate identification and innovative design of promising nanomaterials for renewable energy systems.

Keywords: stability, density functional theory, durability, nanoparticle, alloy, ternary alloy

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Publication history
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Acknowledgements

Publication history

Received: 17 February 2015
Revised: 17 May 2015
Accepted: 13 June 2015
Published: 11 September 2015
Issue date: October 2015

Copyright

© Tsinghua University Press and Springer-Verlag Berlin Heidelberg 2015

Acknowledgements

Acknowledgements

This research was supported by Global Frontier Program through the Global Frontier Hybrid Interface Materials (GFHIM) of the National Research Foundation of Korea(NRF) funded by the Ministry of Science, ICT & Future Planning (No. 2013M3A6B1078882). The New and Renewable Energy R & D Program (No. 20113020030020) under the Ministry of Knowledge Economy, Republic of Korea partially supported this work. This research was performed using Tsubame 2.5 at the Global Scientific Information and Computing Center of the Tokyo Institute of Technology as a Research Project of HPCI systems (Project ID: hp140038). Author, Seunghyo Noh, also appreciates the Government of Japan for MEXT scholarship.

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