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DFT studies of the characteristics of Pd–Pt core–shell clusters

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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.

Affiliations: 1: Graduate School of Science, Osaka University, 1-1 Machikaneyama, Toyonaka, Osaka 560-0043, Japan; Core Research for Environmental Science and Technology (CREST), Japan Science and Technology Agency, Kawaguchi-shi, Saitama 332-0012, Japan; 2: Graduate School of Science, Osaka University, 1-1 Machikaneyama, Toyonaka, Osaka 560-0043, Japan; 3: Department of Materials Science and Environmental Engineering, Tokyo University of Science, Yamaguchi, 1-1-1 Daigaku-dori, Onoda-shi, Yamaguchi 756-0884, Japan; Core Research for Environmental Science and Technology (CREST), Japan Science and Technology Agency, Kawaguchi-shi, Saitama 332-0012, Japan; 4: Center for Quantum Science and Technology under Extreme Conditions, Osaka University, 1-3 Machikaneyama, Toyonaka, Osaka 560-8531, Japan

10.1163/156856708786189348
/content/journals/10.1163/156856708786189348
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/content/journals/10.1163/156856708786189348
2008-10-01
2016-12-03

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