Molecular dynamics simulations of ternary PtxPdyAuz fuel cell nanocatalyst growth

Molecular dynamics simulations of ternary PtxPdyAuz fuel cell nanocatalyst growth

Molecular dynamics simulation of PEMFC cathodes based on ternary Pt70Pd15Au15 and Pt50Pd25Au25 nanocatalysts dispersed on carbon indicate systematic Au segregation from the particle bulk to the surface, leading to an Au layer coating the cluster surface and to the spontaneous formation of a Pt@Pd@Au...

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Bibliographic Details
Published in:International journal of hydrogen energy Vol. 41; no. 47; pp. 22589 - 22597
Main Authors: Brault, P., Coutanceau, C., Jennings, P.C., Vegge, T., Berndt, J., Caillard, A., Baranton, S., Lankiang, S.
Format: Journal Article
Language:English
Published: Elsevier Ltd 21-12-2016
Elsevier
Subjects:
Alloy
Core–shell
Engineering Sciences
Fuel cell electrode
Materials
Molecular dynamics simulations
PEMFC
Plasmas
Ternary nanocatalyst
Ternary nanocatalyst
Core–shell
PEMFC
Molecular dynamics simulations
Fuel cell electrode
Alloy
fuel cell electrode
alloy
ternary nanocatalyst
core-shell
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Summary:Molecular dynamics simulation of PEMFC cathodes based on ternary Pt70Pd15Au15 and Pt50Pd25Au25 nanocatalysts dispersed on carbon indicate systematic Au segregation from the particle bulk to the surface, leading to an Au layer coating the cluster surface and to the spontaneous formation of a Pt@Pd@Au core–shell structure. For Au content below 25 at%, surface PtxPdy active sites are available for efficient oxygen reduction reaction, in agreement with DFT calculations and experimental data. Simulations of direct core@shell system prepared in conditions mimicking those of plasma sputtering deposition pointed out an increase of the number of accessible PtxPdy surface active sites. Core-shell nanocatalyst morphology changes occur due to impinging Pt kinetic energy confinement and dissipation. •MD simulations shows Au surface segregation during ternary nanocatalyst growth.•Au segregation observed in MD simulations is consistent with DFT calculations and ORR.•Ternary alloyed PtxPdyAuz nanocatalyst are well crystallized at room temperature.•Core@shell Pd25Au25@Pt50 show various morphology transformation during growth.•Transferred kinetic energy of Pt atoms forming the shell is confined in the core.
ISSN:0360-3199
1879-3487
DOI:10.1016/j.ijhydene.2016.08.035