Electronic Structure and Phase Stability of PdPt Nanoparticles

Takayoshi Ishimoto, Michihisa Koyama

    研究成果: Contribution to journalArticle査読

    29 被引用数 (Scopus)


    To understand the origin of the physicochemical nature of bimetallic PdPt nanoparticles, we theoretically investigated the phase stability and electronic structure employing the PdPt nanoparticles models consisting of 711 atoms (ca. 3 nm). For the Pd-Pt core-shell nanoparticle, the PdPt solid-solution phase was found to be a thermodynamically stable phase in the nanoparticle as the result of difference in surface energy of Pd and Pt nanoparticles and configurational entropy effect, while it is well known that the Pd and Pt are the immiscible combination in the bulk phase. The electronic structure of nanoparticles is conducted to find that the electron transfer occurs locally within surface and subsurface layers. In addition, the electron transfer from Pd to Pt at the interfacial layers in core-shell nanoparticles is observed, which leads to unique geometrical and electronic structure changes. Our results show a clue for the tunability of the electronic structure of nanoparticles by controlling the arrangement in the nanoparticles.

    ジャーナルJournal of Physical Chemistry Letters
    出版ステータス出版済み - 3 3 2016

    All Science Journal Classification (ASJC) codes

    • Materials Science(all)
    • Physical and Theoretical Chemistry

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