Structure of Pd/Au Alloy Nanoparticles from a Density Functional Theory- Based Embedded-Atom Potential
R Marchal and A Genest and S Kruger and N Rosch, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 21810-21822 (2013).
On the basis of DFT results for a set of representative bulk, surface, and cluster systems, we determined a new embedded-atom potential for Pd/Au alloys. This embedded-atom approach accurately reproduces DFT properties of such alloy systems. We applied this potential in Monte Carlo simulations to study the effects of temperature and composition on the structure and bonding of Pd/Au alloy nanoparticles up to 5 nm in diameter. We characterized the structure of those particles by evaluating the gold concentration at the surface and in the interior, the coordination numbers of atoms, the nature of Pd entities at the surface, and the number of suggested active sites for vinyl-acetate formation.
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