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@INPROCEEDINGS{Davis:1021660,
      author       = {Davis, Binny Alangadan and Eikerling, Michael},
      title        = {{S}tructure and dynamics at catalyst-ionomerinterfaces
                      studied with molecular dynamics},
      school       = {RWTH Aachen},
      reportid     = {FZJ-2024-00916},
      year         = {2023},
      abstract     = {Catalyst-ionomer interfaces play a vital role for the
                      performance of catalyst layers in polymerelectrolyte fuel
                      cells. The catalyst layer harbors the electrochemically
                      active sites at the catalyst surfaceand the ionomer embedded
                      into the catalyst layer facilitates the efficient transport
                      of protons.1,2 Thisinterface has a complex structure that
                      can be characterized at multiple length scales, ranging from
                      thenanoscale to the microscale. At nanoscale, the interface
                      consists of individual catalyst particles that areembedded
                      within the ionomer material.1,4 The catalyst particles are
                      typically composed of platinum orplatinum-based alloys, and
                      their size, shape, and surface morphology can have a
                      significant impact on thecatalytic activity of the fuel
                      cell. The ionomer material, which is typically a
                      perfluorosulfonic acidpolymer, surrounds the catalyst
                      particles and serves as a proton conductor and binder. In
                      this work, weemploy atomistic molecular dynamics simulations
                      for a model system of the nanoconfined water slabwithin the
                      catalyst-ionomer interface to gain deeper insights into the
                      impact of interfacial water-mediatedinteractions on its
                      structural and dynamical properties. The proton
                      concentration at the catalyst-ionomerinterface is directly
                      influenced by the adsorption state and surface charge
                      density of the metal-basedcatalyst1,2 as well as the
                      structure and properties of the charged ionomer layer.3
                      Here, we explore the waterstructure and proton density
                      distributions in the water slab as well as the dynamics of
                      water molecules,hydronium ions, and anionic head groups as
                      functions of interface structure and
                      composition.References1. M.H. Eikerling, A.A Kulikovsky,
                      Polymer Electrolyte Fuel Cells, CRC Press, Taylor $\&$
                      Francis Group, (2014).2. M. Eikerling, A.A. Kornyshev, and
                      A.A. Kulikovsky, Physical Modeling of Cell Components, Cells
                      and Stacks, inEncyclopedia of Electrochemistry, Vol. 5, ed.
                      by D.D. Macdonald and P. Schmuki, ch. 8.2, 447-543,
                      VCH-Wiley,Weinheim, (2007).3. A. Nouri-Khorasani, K. Malek,
                      A. Malek, T. Mashio, D.P. Wilkinson, M.H. Eikerling,
                      Catalysis Today. 262, (2016) 133-140.4. V. M.
                      Fernández-Alvarez et al., J. Electrochem. Soc.,169 (2022),
                      024506},
      month         = {Sep},
      date          = {2023-09-03},
      organization  = {74th Annual Meeting of the
                       International Society of
                       Electrochemistry, Lyon (France), 3 Sep
                       2023 - 8 Sep 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-2024-00916},
      url          = {https://juser.fz-juelich.de/record/1021660},
}