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| 001 | 1021603 | ||
| 005 | 20240712113154.0 | ||
| 024 | 7 | _ | |a 10.34734/FZJ-2024-00866 |2 datacite_doi |
| 037 | _ | _ | |a FZJ-2024-00866 |
| 041 | _ | _ | |a English |
| 100 | 1 | _ | |a Davis, Binny Alangadan |0 P:(DE-Juel1)180992 |b 0 |e First author |u fzj |
| 111 | 2 | _ | |a European Materials Research Society Spring meeting 2023 |g EMRS Spring meeting |c Strasbourg |d 2023-05-29 - 2023-06-02 |w France |
| 245 | _ | _ | |a Molecular Dynamics Simulations of the Structure and Dynamics at Catalyst-ionomer Interfaces |
| 260 | _ | _ | |c 2023 |
| 336 | 7 | _ | |a Conference Paper |0 33 |2 EndNote |
| 336 | 7 | _ | |a Other |2 DataCite |
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| 502 | _ | _ | |c RWTH Aachen |
| 520 | _ | _ | |a 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. |
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| 700 | 1 | _ | |a Eikerling, Michael |0 P:(DE-Juel1)178034 |b 1 |e Corresponding author |u fzj |
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