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Article Dans Une Revue Journal of Physical Chemistry C Année : 2019

Pt3MeAu (Me = Ni, Cu) fuel cell nanocatalyst growth, shapes and efficiency: A molecular dynamics simulation approach

Résumé

The formation of the ternary Pt3NiAu and Pt3CuAu nanostructures are examined using molecular dynamics simulations in the context of free (i.e. unsupported) cluster growth in an unreactive atmosphere. The role of Au segregation towards the cluster surface on the final composition and structure of the nanoparticles is highlighted, as well as the effect of temperature on the growth and structure of the ternary nanocatalysts. Indeed, while a Pt3NiAu nanoparticle consisted in core of Pt3Ni alloy surrounded by an Au sub-monolayer, a Pt3CuAu particle consisted in a PtxCu core alloy (x < 3) surrounded by a sub-monolayer of AuCu alloy. The predicted atomic structures are enlightening the experimental results obtained from low temperature syntheses of ternary nanomaterials and their electrochemical behaviors.
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Dates et versions

hal-02366886 , version 1 (16-11-2019)

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Pascal Brault, Christophe Coutanceau, Amaël Caillard, Steve Baranton. Pt3MeAu (Me = Ni, Cu) fuel cell nanocatalyst growth, shapes and efficiency: A molecular dynamics simulation approach. Journal of Physical Chemistry C, 2019, 123 (49), pp.29656. ⟨10.1021/acs.jpcc.9b06476⟩. ⟨hal-02366886⟩
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