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. 2015 Nov 14;17(42):28060-7.
doi: 10.1039/c4cp06012a.

Gold-palladium core@shell nanoalloys: experiments and simulations

A Spitale  1 , M A Perez  2 , S Mejía-Rosales  3 , M J Yacamán  4 , M M Mariscal  1
Affiliations

Gold-palladium core@shell nanoalloys: experiments and simulations

A Spitale et al. Phys Chem Chem Phys. .

Abstract

In this work, we report a facile synthesis route, structural characterization, and full atomistic simulations of gold-palladium nanoalloys. Through aberration corrected-STEM, UV-vis spectroscopy and EDS chemical analysis, we were able to determine that Au(core)-Pd(shell) bimetallic nanoparticles were formed. Using different computational approaches, we were capable of establishing how the size of the core and the thickness of the shell will affect the thermodynamic stability of several core-shell nanoalloys. Finally, grand canonical simulations using different sampling procedures were used to study the growth mechanism of Pd atoms on Au seeds of different shapes.

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Figures

Figure 1
Figure 1
UV-vis spectra of Au seed before (black line) and after (red line) the addition of Pd(II) bath.
Figure 2
Figure 2
a) Low magnification TEM image of Au NPs seeds (inset: size distribution histogram), b) high-magnification TEM image c) high resolution STEM image taken at 80 kV.
Figure 3
Figure 3
a) HAADF-STEM image of Au(core)-Pd(shell) nanoalloys. b) EDS profile line of a selected nanoparticle.
Figure 4
Figure 4
Excess energy as a function of NP size for core-shell with different shell-thickness (1 ML, 2 ML and 3 ML) for the case of CO geometry.
Figure 5
Figure 5
Snapshots taken during evolution of Pd (blue) deposition on the Au (yellow) decahedron at T = 300 K, μ= 1 eV: gcMC (upper panel) and gcLD (lower panel). Solution atoms are not shown for simplicity. a and d: Au95Pd5. b and e: Au65Pd35. c: Au15Pd85. f: Au45Pd55.
Figure 6
Figure 6
Snapshots taken during evolution of Pd (blue) deposition on the Au (yellow) truncated octahedron at T = 300 K T = 300 K, μ= 1 eV: gcMC (upper panel) and gcLD (lower panel). Solution atoms are not shown for simplicity. a and d: Au95Pd5. b and e: Au85Pd15. c: Au30Pd70. f: Au60Pd40.
Figure 7
Figure 7
Relative Pd occupation of each site of the decahedron.
Figure 8
Figure 8
Relative Pd occupation of each site of the truncated octahedron.
Figure 9
Figure 9
Simulated HAADF-STEM images of Au(core)-Pd(shell) bimetallic nanoparticles. a) and b) Dh structure taken from gcMC and gcLD simulations respectively; d) and e) fcc-TO structure taken from gcMC and gcLD simulations respectively. c) and f) are experimental STEM images of the sample.
See this image and copyright information in PMC

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