Journal
NANO RESEARCH
Volume 8, Issue 10, Pages 3394-3403Publisher
TSINGHUA UNIV PRESS
DOI: 10.1007/s12274-015-0839-2
Keywords
density functional theory; ternary alloy; nanoparticle; durability; stability; alloy
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Funding
- Global Frontier Program through the Global Frontier Hybrid Interface Materials (GFHIM) of the National Research Foundation of Korea(NRF) - Ministry of Science, ICT & Future Planning [2013M3A6B1078882]
- New and Renewable Energy R&D Program under the Ministry of Knowledge Economy, Republic of Korea [20113020030020]
- HPCI systems [hp140038]
- Government of Japan
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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 similar to 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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