Multiscale Molecular Dynamics Simulations of Fuel Cell Nanocatalyst Plasma Sputtering Growth and Deposition

Pascal Brault
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Pascal Brault: GREMI CNRS-Université d’Orléans BP6744, 14 rue d’Issoudun, CEDEX 2, 45067 Orléans, France

Energies, 2020, vol. 13, issue 14, 1-6

Abstract: 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: plasma sputtering; molecular dynamics; multiscale modeling; nanocatalyst; PEM fuel cell electrodes; gas aggregation source (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2020
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