NDLI: Structural and electronic properties of PtPd and PtNi nanoalloys

Content Provider	Springer Nature Link
Author	Radillo Díaz, A. Coronado, Y. Pérez, L. A. Garzón, I. L.
Copyright Year	2009
Abstract	The lowest-energy structures of binary (PtPd)n, (PtNi)m, (PtNi3)s, and (Pt3Ni)s nanoclusters, with n=2–28, m=2–20, and s=4–6, modeled by the many-body Gupta potential, were obtained by using a genetic-symbiotic algorithm. These structures were further relaxed within the density functional theory framework in order to obtain the most stable structures for each composition. Segregation is confirmed in all the (PtPd)n clusters, where the Pt atoms occupy the cluster core and the Pd atoms are situated on the cluster surface. In contrast, for the (PtNi)m nanoalloys, the Ni atoms are mainly found in the cluster core and the Pt atoms are segregated to the cluster surface. Likewise, for the (PtNi3)s nanoalloys, Ni atoms mainly compose the cluster core but there is no clear segregation of the Pt atoms to the surface. Furthermore, for the (Pt3Ni)s bimetallic clusters the Pt atoms concentrate in the cluster core and the Ni atoms are segregated to the surface. On the other hand, it has been experimentally found that the Pt0.75Ni0.25 supported nanoparticles present a higher catalytic activity for the selective oxidation of CO in the presence of hydrogen than the Pt0.5Ni0.5 and Pt0.25Ni0.75 nanoparticles. In order to understand this tendency in the catalytic activity, we also performed density functional calculations of the molecular CO adsorption on bimetallic Pt-Ni nanoclusters with the mentioned compositions.
Starting Page	127
Ending Page	130
Page Count	4
File Format	PDF
ISSN	14346060
Journal	The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics
Volume Number	52
Issue Number	1-3
e-ISSN	14346079
Language	English
Publisher	Springer-Verlag
Publisher Date	2009-02-18
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Solid State Physics and Spectroscopy Complexity Quantum Computing, Information and Physics Quantum Physics Nanotechnology Atoms, Molecules, Clusters and Plasmas
Content Type	Text
Resource Type	Article
Subject	Atomic and Molecular Physics, and Optics

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