Res. Chem. Intermed.
, Vol. 34, Nos 8–9, pp. 737–742 (2008)
Koninklijke Brill NV, Leiden, 2008.
Also available online - www.brill.nl/rci
DFT studies of the characteristics of Pd–Pt
, SATOSHI SAKANE
, TAKASHI KAWAKAMI
, NAOKI TOSHIMA
and KIZASHI YAMAGUCHI
Graduate School of Science, Osaka University, 1-1 Machikaneyama, Toyonaka,
Osaka 560-0043, Japan
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
Center for Quantum Science and Technology under Extreme Conditions, Osaka University,
1-3 Machikaneyama, Toyonaka, Osaka 560-8531, Japan
Received 6 July 2007; accepted 29 August 2007
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 Pd
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.
Keywords: DFT; core–shell cluster; hetero-junction; charge transfer; nanoparticle.
Recently, metal nanoparticles have received much attention as catalysts, nanoscale
magnets, optical materials, etc. . Bimetallic nanoparticles, composed of two dif-
ferent metallic elements, have been reported to show different characteristics from
the simple monometallic nanoparticles. In the case of catalysis, the catalytic ac-
tivities of Pd/Pt bimetallic clusters for hydrogenation are higher than Pt and Pd
monometallic nanoparticles. Especially, the core–shell Pd/Pt bimetallic cluster
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