Pt3MeAu (Me = Ni, Cu) Fuel Cell Nanocatalyst Growth, Shapes, and Efficiency: A Molecular Dynamics Simulation Approach

P Brault and C Coutanceau and A Caillard and S Baranton, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 29656-29664 (2019).

DOI: 10.1021/acs.jpcc.9b06476

The formation of the ternary Pt3NiAu and Pt3CuAu nanostructures is examined using molecular dynamics simulations in the context of free (i.e., unsupported) cluster growth in an unreactive atmosphere. The role of Au segregation toward the cluster surface in 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 of a core of the Pt3Ni alloy surrounded by an Au submonolayer, a Pt3CuAu particle consisted of a PtxCu core alloy (x < 3) surrounded by a submonolayer of the 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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