IngentaConnect DFT studies of the characteristics of PdPt coreshell clusters

Authors: Okumura, Mitsutaka¹; Sakane, Satoshi²; Kitagawa, Yasutaka²; Kawakami, Takashi²; Toshima, Naoki³; Yamaguchi, Kizashi⁴

Source: Research on Chemical Intermediates, Volume 34, Numbers 8-9, 2008 , pp. 737-742(6)

Publisher: VSP, an imprint of Brill

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.

Keywords: DFT; CORE-SHELL CLUSTER; HETERO-JUNCTION; CHARGE TRANSFER; NANOPARTICLE

Document Type: Research article

DOI: 10.1163/156856708786189348

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 Tec 4: Center for Quantum Science and Technology under Extreme Conditions, Osaka University, 1-3 Machikaneyama, Toyonaka, Osaka 560-8531, Japan

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