DFT studies of the characteristics of Pd−Pt core-shell clusters

DFT studies of the characteristics of Pd−Pt core-shell clusters It is reported that Pd−Pt core-shell type nanoclusters in which the inner atoms of the Pd cluster are substituted by Pt significantly enhance the catalytic activity for cycloocatdiene hydrogenation. In order to discuss the electronic states of core-shell clusters, DFT calculations were carried out for Pd13, Pt13, Pt/Pd12, Pd/Pt12 Pd38 and Pd6/Pt32 clusters. From these calculations, it was found that the charge transfer between the core atoms and the shell atoms played an important role for the modification of the electronic state of the surface atoms in them. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Research on Chemical Intermediates Springer Journals

DFT studies of the characteristics of Pd−Pt core-shell clusters

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Publisher
Springer Netherlands
Copyright
Copyright © 2008 by Springer
Subject
Chemistry; Catalysis; Physical Chemistry; Inorganic Chemistry
ISSN
0922-6168
eISSN
1568-5675
D.O.I.
10.1007/BF03036932
Publisher site
See Article on Publisher Site

Abstract

It is reported that Pd−Pt core-shell type nanoclusters in which the inner atoms of the Pd cluster are substituted by Pt significantly enhance the catalytic activity for cycloocatdiene hydrogenation. In order to discuss the electronic states of core-shell clusters, DFT calculations were carried out for Pd13, Pt13, Pt/Pd12, Pd/Pt12 Pd38 and Pd6/Pt32 clusters. From these calculations, it was found that the charge transfer between the core atoms and the shell atoms played an important role for the modification of the electronic state of the surface atoms in them.

Journal

Research on Chemical IntermediatesSpringer Journals

Published: Apr 15, 2009

References

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