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@INPROCEEDINGS{Davis:1021603,
      author       = {Davis, Binny Alangadan and Eikerling, Michael},
      title        = {{M}olecular {D}ynamics {S}imulations of the {S}tructure and
                      {D}ynamics at {C}atalyst-ionomer {I}nterfaces},
      school       = {RWTH Aachen},
      reportid     = {FZJ-2024-00866},
      year         = {2023},
      abstract     = {The structure and physicochemical properties of the
                      interfacial region betweencatalyst surface and ionomer in
                      the cathode catalyst layer exerts a significant impacton the
                      electrode activity for the oxygen reduction reaction
                      activity and hence theperformance of hydrogen fuel cells.1,2
                      Better understanding of the structure andproperties of these
                      interfaces at molecular scales is thus crucial in order to
                      determinefavorable local reaction conditions.3 With the aid
                      of classical molecular dynamicssimulations, we investigate
                      the structure and dynamics in an interface comprised of
                      awater-filled nanopore that is bounded by a platinum metal
                      slab on one and anionomer skin layer on the other side. The
                      thickness of the water film depends oneffective interactions
                      between the confining surfaces.4 The distribution of protons
                      inthe interfacial region, as a key activity descriptor, is
                      largely determined by thestructure and properties of the
                      ionomer layer as well as the adsorption state and thesurface
                      charge density at the metal-based catalyst5. We will present
                      recent resultson the molecular structure, density
                      distributions, correlation functions, and dynamicsof water
                      molecules, hydroniums ions and other ionic species in the
                      interfacial regionas a function of pore width, platinum
                      surface oxide coverage, excess metal surfacecharge density
                      and ionomer side chain density.References1. S. Woo, S. Lee,
                      A. Z. Taning, T. Yang, S. Park, S. Yim, Current
                      understanding ofcatalyst/ionomer interfacial structure and
                      phenomena affecting the oxygen reductionreaction in cathode
                      catalyst layers of proton exchange membrane fuel cells,
                      CurrentOpinion in Electrochemistry, Vol. 21, 2020,
                      289-296.2. K. Kodama, R. Jinnouchi, A. Shinohara and Y.
                      Morimoto, Strategies for designingideal Pt/Ionomer
                      interfaces in polymer electrolyte fuel cells, $R\&D$ Review
                      of ToyotaCRDL, Vol.49, No.4, 2018, 1-11.3. M.H. Eikerling,
                      A.A Kulikovsky, Catalyst-layer structure and operation, in:
                      PolymerElectrolyte Fuel Cells – Physical principles of
                      materials and operation, BocaRaton/London/New York ,2014,
                      155-262.4. M. Kanduč, A. Schlaich, E. Schneck, R.R. Netz,
                      Water-mediated interactionsbetween hydrophilic and
                      hydrophobic surfaces, Langmuir 32, 2016, 8767-8782.5. Victor
                      M. Fernández-Alvarez, K. Malek, M.H. Eikerling, A. Young,
                      M. Dutta, and E.Kjeang, Molecular Dynamics Study of Reaction
                      Conditions at Active Catalyst-Ionomer Interfaces in Polymer
                      Electrolyte Fuel Cells, J. Electrochem. Soc., 2022,169,
                      024506.},
      month         = {May},
      date          = {2023-05-29},
      organization  = {European Materials Research Society
                       Spring meeting 2023, Strasbourg
                       (France), 29 May 2023 - 2 Jun 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)6},
      doi          = {10.34734/FZJ-2024-00866},
      url          = {https://juser.fz-juelich.de/record/1021603},
}