Cited 36 time in webofscience Cited 37 time in scopus

First principles computational study on the electrochemical stability of Pt-Co nanocatalysts

Title
First principles computational study on the electrochemical stability of Pt-Co nanocatalysts
Authors
Noh, SH[Noh, Seung Hyo]Seo, MH[Seo, Min Ho]Seo, JK[Seo, Joon Kyo]Fischer, P[Fischer, Peter]Han, B[Han, Byungchan]
DGIST Authors
Noh, SH[Noh, Seung Hyo]; Seo, MH[Seo, Min Ho]; Seo, JK[Seo, Joon Kyo]; Han, B[Han, Byungchan]
Issue Date
2013
Citation
Nanoscale, 5(18), 8625-8633
Type
Article
Article Type
Article
Keywords
AtomsCatalystsComputational StudiesDensity Functional TheoryDissolutionElectrochemical DissolutionElectrochemical StabilitiesElectrolytic ReductionFirst-PrinciplesFuel Cell ApplicationNanoparticlesOxygenOxygen Reduction ReactionPlatinumPt-Co Alloy NanoparticlesShells (Structures)Thermodynamically Stable
ISSN
2040-3364
Abstract
Using density functional theory (DFT) calculations, we identify the thermodynamically stable configurations of Pt-Co alloy nanoparticles of varying Co compositions and particle sizes. Our results indicate that the most thermodynamically stable structure is a shell-by-shell configuration where the Pt atom only shell and the Co only shell alternately stack and the outermost shell consists of a Pt skin layer. DFT calculations show that the structure has substantially higher dissolution potential of the outermost Pt shell compared with pure Pt nanoparticles of approximately the same size. Furthermore, our DFT calculations also propose that the shell-by-shell structure shows much better oxygen reduction reaction (ORR) activity than conventional bulk or nanoparticles of pure Pt. These novel catalyst properties can be changed when the surfaces are adsorbed with oxygen atoms via selective segregation followed by the electrochemical dissolution of the alloyed Co atoms. However, these phenomena are thermodynamically not plausible if the chemical potentials of oxygen are controlled below a certain level. Therefore, we propose that the shell-by-shell structures are promising candidates for highly functional catalysts in fuel cell applications. © 2013 The Royal Society of Chemistry.
URI
http://hdl.handle.net/20.500.11750/3301
DOI
10.1039/c3nr02611f
Publisher
Royal Society of Chemistry
Files:
There are no files associated with this item.
Collection:
Energy Science and EngineeringEnergy Systems Engineering1. Journal Articles


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