Site-Selective Cu Deposition on Pt Dendrimer-Encapsulated Nanoparticles: Correlation of Theory and Experiment
EV Carino and HY Kim and G Henkelman and RM Crooks, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 4153-4162 (2012).
The voltammetry of Cu underpotential deposition (UPD) onto Pt atoms (Pt-147) is correlated to density functional theory (DFT) calculations. Pt dendrimer-encapsulated nanoparticles (DENs) containing an average of 147 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-147 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.
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