Large-scale calculations of solid oxide fuel cell cermet anode by tight-binding quantum chemistry method

Michihisa Koyama, Momoji Kubo, Akira Miyamoto

    研究成果: ジャーナルへの寄稿会議記事査読

    8 被引用数 (Scopus)

    抄録

    Improvement of anode characteristics of solid oxide fuel cells is important for the better cell performance and especially the direct use of hydrocarbons. A mixture of ceramics and metal is generally used as anode, and different combinations of ceramics and metals lead to different electrode characteristics. We performed large-scale calculations to investigate the characteristics of Ni/CeO 2 and Cu/CeO 2 anodes at the electronic level using our tight-binding quantum chemical molecular dynamics program. Charge distribution analysis clarified the electron transfer from metal to oxide in both anodes. The calculations of density of states clarified different contributions of Ni and Cu orbitals to the energy levels at around Fermi level in each cermet. Based on the obtained results, we made considerations to explain different characteristics of both cermet anodes. The effectiveness of our approach for the investigation of complex cermet system was proved.

    本文言語英語
    ページ(範囲)598-602
    ページ数5
    ジャーナルApplied Surface Science
    244
    1-4
    DOI
    出版ステータス出版済み - 5月 15 2005
    イベント12th International Conference on Solid Films and Surfaces - Hammatsu, 日本
    継続期間: 6月 21 20046月 25 2004

    !!!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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