2010
DOI: 10.1016/j.electacta.2009.10.030
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Effect of Pt nano-particle size on the microstructure of PEM fuel cell catalyst layers: Insights from molecular dynamics simulations

Abstract: The effect of Pt nano-particles size on the microstructure of catalyst layers in a Polymer Electrolyte Fuel Cell is investigated by means of molecular dynamics simulations. The catalyst layer model includes carbon-supported platinum, perfluorosulfonate ionomer (PFSI), hydronium ions and water molecules. Three different Pt nano-particle sizes, i.e. 1, 2 and 3 nm, are studied, and simulations provide visualization of the distinct micro-morphologies of the CL corresponding to each nano-particle size. The results … Show more

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Cited by 40 publications
(36 citation statements)
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“…For instance MD simulations are capable of addressing the catalytic material degradation (dissolution, Ostwald ripening, aggregation, detachment, etc.) in close connection to the experiment [87][88][89][90][91]. …”
Section: Future Perspectivesmentioning
confidence: 81%
“…For instance MD simulations are capable of addressing the catalytic material degradation (dissolution, Ostwald ripening, aggregation, detachment, etc.) in close connection to the experiment [87][88][89][90][91]. …”
Section: Future Perspectivesmentioning
confidence: 81%
“…The high side chain density is indicative of a surface dominated mechanism of proton transport, as discussed in [58]. Notice that the size of Pt nanoparticles can significantly influence the dispersion and morphology of the ionomer [59].…”
Section: Structure Of Ionomer In CLmentioning
confidence: 96%
“…Side-chain orientational configurations parallel and orthogonal to the support are called "standing" and "lying", respectively, and have been also observed in previous simulations of the ionomer placed on top of platinum surfaces. 60,85 When decreasing hydration, the degree of ionomer orientational order decreases. It is interesting to note that, in the case of θ =70°, the side-chains are first found in the lying position at λ = 22 for gradually shifting to standing configurations, at λ = 6.…”
Section: Wetting Properties Of the Support And Water Droplet Contact mentioning
confidence: 99%