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| Hauptseite > Publikationsdatenbank > Structure and dynamics at catalyst-ionomerinterfaces studied by moleculardynamics |
| Hauptseite > Publikationsdatenbank > Structure and dynamics at catalyst-ionomerinterfaces studied by moleculardynamics |
| Poster (After Call) | FZJ-2024-00913 |
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2023
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Please use a persistent id in citations: doi:10.34734/FZJ-2024-00913
Abstract: Understanding and optimization of catalyst/ionomer interfaces in hydrogen fuel cells and waterelectrolyzers have gained much research interests due to their prominent role in catalytic activity andhence the cell performance1. Atomistic classical molecular dynamics simulations, being a powerful tool,is employed here to investigate the structural and dynamical properties of a catalyst-ionomer interfacethat confines a nanopore filled with water and hydronium ions2. The effective interactions betweenplatinum based metal catalyst and ionomer skin layer surfaces are monitored and the thickness ofinterfacial water film is tuned accordingly3. Present study demonstrates the effects of pore width,platinum surface oxide coverage, excess metal surface charge density and ionomer side chain densityon the interfacial proton and water density distributions. Moreover, we explore the molecular structure,correlation functions, and dynamics of water molecules and hydroniums ions in the interfacial layer.Figure 1: Model schematic diagram of catalyst-ionomerinterface with water and hydronium ionFigure 2: Interfacial hydronium ion density distribution forvarious excess metal surface charge densities at 25 %oxide coverage over Pt surface. Pore width is 10.2 Å andionomer side chain density is 1.05 1/nm2.References1. Woo, S., Lee, S., et al. Current Opinion in Electrochemistry, 2020, 21, 289-296.2. Fernández-Alvarez, V. M. , Kourosh, M., Eikerling, M. H., et al. J. Electrochem. Soc., 2022, 169,024506. DOI 10.1149/1945-7111/ac4db3.3. Kanduč, M. and Netz, R. R., J. Chem. Phys., 2017, 146, 164705. DOIhttps://doi.org/10.1063/1.4979847
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