Catalytic activity for oxygen reduction reaction on platinum-based core-shell nanoparticles: all-electron density functional theory

Title
Catalytic activity for oxygen reduction reaction on platinum-based core-shell nanoparticles: all-electron density functional theory
Authors
Jungho Shin최정혜Pil-Ryung Cha김성근김인호이승철정두석
Keywords
core-shell nanoparticles; Pt catalysts
Issue Date
2015-10
Publisher
Nanoscale
Citation
VOL 7, 15830-15839
Abstract
Pt nanoparticles (NPs) in a proton exchange membrane fuel cell as a catalyst for an oxygen reduction reaction (ORR) fairly overbind oxygen and/or hydroxyl to their surfaces, causing a large overpotential and thus low catalytic activity. Realizing Pt-based core–shell NPs (CSNPs) is perhaps a workaround for the weak binding of oxygen and/or hydroxyl without a shortage of sufficient oxygen molecule dissociation on the surface. Towards the end, we theoretically examined the catalytic activity of NPs using density functional theory; each NP consists of one of 12 different 3d–5d transition metal cores (groups 8–11) and a Pt shell. The calculation results evidently suggest the enhancement of catalytic activity of CSNPs in particular when 3d transition metal cores are in use. The revealed trends in activity change upon the core metal were discussed with respect to the thermodynamic and electronic structural aspects of the NPs in comparison with the general d-band model. The disparity between the CSNP and the corresponding bilayer catalyst, which is the so-called size effect, was remarkable; therefore, it perhaps opens up the possibility of size-determined catalytic activity. Finally, the overpot
URI
http://pubs.kist.re.kr/handle/201004/50326
ISSN
20403364
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KIST Publication > Article
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