LAPSE:2023.24189
Published Article
LAPSE:2023.24189
Multiscale Molecular Dynamics Simulations of Fuel Cell Nanocatalyst Plasma Sputtering Growth and Deposition
March 27, 2023
Molecular dynamics simulations (MDs) are carried out for predicting platinum Proton Exchange Membrane (PEM) fuel cell nanocatalyst growth on a model carbon electrode. The aim is to provide a one-shot simulation of the entire multistep process of deposition in the context of plasma sputtering, from sputtering of the target catalyst/transport to the electrode substrate/deposition on the porous electrode. The plasma processing reactor is reduced to nanoscale dimensions for tractable MDs using scale reduction of the plasma phase and requesting identical collision numbers in experiments and the simulation box. The present simulations reproduce the role of plasma pressure for the plasma phase growth of nanocatalysts (here, platinum).
Keywords
gas aggregation source, molecular dynamics, Multiscale Modelling, nanocatalyst, PEM fuel cell electrodes, plasma sputtering
Suggested Citation
Brault P. Multiscale Molecular Dynamics Simulations of Fuel Cell Nanocatalyst Plasma Sputtering Growth and Deposition. (2023). LAPSE:2023.24189
Author Affiliations
Brault P: GREMI CNRS-Université d’Orléans BP6744, 14 rue d’Issoudun, CEDEX 2, 45067 Orléans, France [ORCID]
Journal Name
Energies
Volume
13
Issue
14
Article Number
E3584
Year
2020
Publication Date
2020-07-11
Published Version
ISSN
1996-1073
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Original Submission
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PII: en13143584, Publication Type: Journal Article
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LAPSE:2023.24189
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doi:10.3390/en13143584
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Mar 27, 2023
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