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

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...

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Published in	Nano research Vol. 8; no. 10; pp. 3394 - 3403
Main Authors	Noh, Seung Hyo, Han, Byungchan, Ohsaka, Takeo
Format	Journal Article
Language	English
Published	Beijing Tsinghua University Press 01.10.2015
Subjects	Atomic interactions Atomic/Molecular Structure and Spectra Binary alloys Biomedicine Biotechnology Catalysis Chemistry and Materials Science Compressive properties Computation Computer applications Condensed Matter Physics Density functional theory Electrochemistry Energy consumption First principles Materials Science Nanocatalysis Nanomaterials Nanoparticles Nanostructure Nanotechnology Nuclear electric power generation Oxygen Oxygen reduction reactions Platinum Reduction Renewable energy Research Article Shell stability Shells Skin Stability Transition metals 三元原子相互作用密度泛函理论氧还原反应电化学稳定性第一原理计算纳米催化剂过渡金属 ternary alloy nanoparticle alloy stability density functional theory durability
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ISSN	1998-0124 1998-0000
DOI	10.1007/s12274-015-0839-2

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Summary:	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.
Bibliography:	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. 11-5974/O4 density functional theory,ternary alloy,nanoparticle,durability,stability,alloy ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 14 content type line 23
ISSN:	1998-0124 1998-0000
DOI:	10.1007/s12274-015-0839-2