Catalytic properties dominated by electronic structures in PdZn, NiZn, and PtZn intermetallic compounds

Kazuki Nozawa, Naruki Endo, Satoshi Kameoka, An Pang Tsai, Yasushi Ishii

    Research output: Contribution to journalArticlepeer-review

    23 Citations (Scopus)


    The catalytic functions of Pd are completely modified by alloying with Zn, and PdZn exhibits comparable catalytic selectivity to Cu in the steam reforming of methanol (SRM). We perform theoretical and experimental studies to confirm our previous argument that the position of the d-band is a significant factor determining catalytic properties. First-principles slab calculations for M-Zn (M = Pd, Ni, Pt) reveal that the bond breaking on the surface leads to some reduction in the d-bandwidth, but that the position of the d-band for stable surfaces remains essentially unchanged from that of the bulk. The origin of the dramatic change in the electronic structure caused by alloying is theoretically demonstrated. Our previous argument is experimentally examined not only in SRM, but also in elemental reactions such as CO and H2 adsorptions. Magnetic measurements also indicate the importance of the d-band position in SRM.

    Original languageEnglish
    Article number064801
    Journaljournal of the physical society of japan
    Issue number6
    Publication statusPublished - 2011 Jun


    • Catalysis
    • Electronic density of states
    • First-principles calculation
    • Intermetallic compound
    • L1 structure
    • Molecular adsorption
    • Steam reforming of methanol

    ASJC Scopus subject areas

    • Physics and Astronomy(all)


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