Site-Selective Cu Deposition
on Pt Dendrimer-Encapsulated
Nanoparticles: Correlation of Theory and Experiment
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Abstract
The voltammetry of Cu underpotential deposition (UPD)
onto Pt dendrimer-encapsulated
nanoparticles (DENs) containing an average of 147 Pt atoms (Pt<sub>147</sub>) is correlated to density functional theory (DFT) calculations.
Specifically, the voltammetric peak positions are in good agreement
with the calculated energies for Cu deposition and stripping on the
Pt(100) and Pt(111) facets of the DENs. Partial Cu shells on Pt<sub>147</sub> are more stable on the Pt(100) facets, compared to the
Pt(111) facets, and therefore, Cu UPD occurs on the 4-fold hollow
sites of Pt(100) first. Finally, the structures of Pt DENs having
full and partial monolayers of Cu were characterized in situ by X-ray
absorption spectroscopy (XAS). The results of XAS studies are also
in good agreement with the DFT-optimized models