% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@INPROCEEDINGS{Davis:1021657,
      author       = {Davis, Binny Alangadan and Eikerling, Michael},
      title        = {{S}tructure and dynamics at catalyst-ionomerinterfaces
                      studied by moleculardynamics},
      school       = {RWTH Aachen},
      reportid     = {FZJ-2024-00913},
      year         = {2023},
      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},
      month         = {Mar},
      date          = {2023-03-21},
      organization  = {19th Symposium on Fuel Cell and
                       Battery Modeling and Experimental
                       Validation, Duisburg (Germany), 21 Mar
                       2023 - 23 Mar 2023},
      subtyp        = {After Call},
      cin          = {IEK-13},
      cid          = {I:(DE-Juel1)IEK-13-20190226},
      pnm          = {1221 - Fundamentals and Materials (POF4-122)},
      pid          = {G:(DE-HGF)POF4-1221},
      typ          = {PUB:(DE-HGF)24},
      doi          = {10.34734/FZJ-2024-00913},
      url          = {https://juser.fz-juelich.de/record/1021657},
}