| DOI | Trouver le DOI : https://doi.org/10.1149/1.3635630 |
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| Auteur | Rechercher : Tokarev, Andrey1; Rechercher : Gusarov, Sergey1; Rechercher : Kobryn, Alexander1; Rechercher : Kovalenko, Andriy1 |
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| Affiliation | - Conseil national de recherches du Canada. Institut national de nanotechnologie
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| Format | Texte, Article |
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| Conférence | 11th Polymer Electrolyte Fuel Cell Symposium, PEFC 11 - 220th ECS Meeting, October 9-14, 2011, Boston, MA, USA |
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| Sujet | Experimental data; Interaction potentials; Mass activity; Model transition; Molecular dynamics simulations; Nano-catalyst; Oxygen reduction reaction; PEM fuel cell cathodes; Pt-based catalyst; Rational design; Carbon; Catalysts; Electrolytic reduction; Molecular dynamics; Optimization; Platinum; Platinum alloys; Polyelectrolytes; Transition metals; Proton exchange membrane fuel cells (PEMFC) |
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| Résumé | We model the properties and formation of Pt-based catalyst on carbon and non-carbon support, as well as the processes occurring on the PEM Fuel Cell cathode. The target is to self-consistently optimize the catalyst-support system for the mass activity of the oxygen reduction reaction (ORR) in PEM FC. The doping of Pt-alloy catalyst and its interaction with support can dramatically affect the activity and durability of the system. Understanding of the physics and chemistry of this system is crucial for rational design of new catalyst for PEM FC. We use molecular mechanics and molecular dynamics simulations with the Sutton-Chen interaction potentials optimized to model transition metal clusters. The results of calculations agree with experimental data. © 2011 ECS - The Electrochemical Society. |
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| Date de publication | 2011 |
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| Dans | |
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| Langue | anglais |
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| Publications évaluées par des pairs | Oui |
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| Numéro NPARC | 21271941 |
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| Exporter la notice | Exporter en format RIS |
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| Signaler une correction | Signaler une correction (s'ouvre dans un nouvel onglet) |
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| Identificateur de l’enregistrement | 534b0de9-1a0e-4790-b330-a1ba3a0b1bc5 |
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| Enregistrement créé | 2014-05-13 |
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| Enregistrement modifié | 2020-04-21 |
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