First-principles study of oxygen coverage effect on hydrogen oxidation on Ni(1 1 1) surface

Shixue Liu, Takayoshi Ishimoto, Michihisa Koyama

    研究成果: Contribution to journalArticle査読

    16 被引用数 (Scopus)

    抄録

    The anodic oxidation reactions of solid oxide fuel cells are studied by density functional theory method under different oxygen coverage on the Ni(1 1 1) surface. Co-adsorbed atoms can change the binding energy of adsorbed species, and then affect the reaction barriers. We analyze the detailed structures and atomic charges to explain the mechanism of oxygen coverage effect. Our results indicate that higher oxygen coverage (in the range between 0 and 2/9) leads to lower oxidation reaction barriers. The main reason of the effect is the charge transfer between species and Ni surface was changed by the electron acceptor of co-adsorbed oxygen atoms.

    本文言語英語
    ページ(範囲)86-91
    ページ数6
    ジャーナルApplied Surface Science
    333
    DOI
    出版ステータス出版済み - 4 1 2015

    All Science Journal Classification (ASJC) codes

    • 化学 (全般)
    • 凝縮系物理学
    • 物理学および天文学(全般)
    • 表面および界面
    • 表面、皮膜および薄膜

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