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Study based on atomistic modelling by Molecular Dynamics of metallic nanocrystalline catalysts with a core/shell structure. Among the different systems of interest: Ag/Cu, Pt/Au, Pd/Pt. Several dimensional parameters will be considered, concerning the overall size of the nanocrystal and the core/shell ratio, as well as the shape of the catalyst, following the main types of interest in applications (e.g., cube, sphere, octahedron). Modelling results will be compared with the experimental evidence.
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