NDLI: First-principles calculations of the dissolution and coalescence properties of Pt nanoparticle ORR catalysts: The effect of nanoparticle shape

Content Provider	Springer Nature Link
Author	Escaño, Mary Clare Sison
Copyright Year	2014
Abstract	The degradation of Pt nanoparticles (NPs) in fuel cell cathodes leads to the loss of the precious metal catalyst. While the effect of NP size on Pt dissolution has been studied extensively, the influence of NP shape is largely unexplored. Because of the recent development of experimental methods to control the shape of metal NPs, rational guidelines/insights on the shape effects on NP stability are imperative. In this study, first-principles calculations based on density functional theory were conducted to determine the stability of 1–2 nm Pt NPs against Pt dissolution and coalescence with respect to NP shape. Toward dissolution, the stability of the Pt NPs increases in the following order: Hexagonal close-packed < icosahedral < cuboctahedral < truncated octahedral. This trend is attributed to the synergy of the oxygen adsorption strength and the local coordination of the Pt atoms. With respect to coalescence, the size of a NP is related to its propensity to coalesce or detach/migrate to form larger particles. The stability of the Pt NPs was found to increase in the following order: Hexagonal close-packed < truncated octahedral < cuboctahedral < icosahedral, and was correlated with the cohesive energies of the particles. By combining the characteristic stabilities of the shapes, new “metal-interfaced” Pt-based coreshell architectures were proposed that should be more stable than pure Pt nanoparticles with respect to both dissolution and coalescence.
Starting Page	1689
Ending Page	1697
Page Count	9
File Format	PDF
ISSN	19980124
Journal	Nano Research
Volume Number	8
Issue Number	5
e-ISSN	19980000
Language	English
Publisher	Tsinghua University Press
Publisher Date	2015-02-11
Publisher Place	Beijing
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Pt nanoparticle ORR catalyst density functional theory shape dissolution coalescence stability Nanotechnology Materials Science Atomic/Molecular Structure and Spectra Condensed Matter Physics Biotechnology Biomedicine general
Content Type	Text
Resource Type	Article
Subject	Nanoscience and Nanotechnology Atomic and Molecular Physics, and Optics Condensed Matter Physics Electrical and Electronic Engineering

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