First-Principles Study of Oxygen Transfer and Hydrogen Oxidation Processes at the Ni-YSZ-Gas Triple Phase Boundaries in a Solid Oxide Fuel Cell Anode

Shixue Liu, Takayoshi Ishimoto, Dayadeep S. Monder, Michihisa Koyama

    研究成果: ジャーナルへの寄稿学術誌査読

    17 被引用数 (Scopus)

    抄録

    A model of Ni-yttria stabilized zirconia (YSZ)-gas triple phase boundary (TPB) is built to simulate the oxygen transfer and hydrogen oxidation processes in solid oxide fuel cell anodes by using density functional theory. The highest barrier in the anodic processes is found in the step of oxygen transfer from the YSZ surface to the TPB site, where the oxygen is connected with nickel and yttrium/zirconium atoms. Three TPB sites and associated reaction paths, near Y or Zr atoms, and one nickel site on the Ni terrace are compared for the hydrogen oxidation reaction. Depending on the local structures of TPB sites, the reaction barrier of the (O + H)∗ → OH∗ reaction varies from 0.46 to 0.57 eV, and the reaction barrier of (OH + H)∗ → H2O∗ varies from 0.83 to 1.05 eV. When O or OH is on the Ni site, which is only 3 Å from the Y at TPB site, the reaction barriers of the above reactions are 1.15 and 1.02 eV, respectively.

    本文言語英語
    ページ(範囲)27603-27608
    ページ数6
    ジャーナルJournal of Physical Chemistry C
    119
    49
    DOI
    出版ステータス出版済み - 12月 10 2015

    !!!All Science Journal Classification (ASJC) codes

    • 電子材料、光学材料、および磁性材料
    • エネルギー(全般)
    • 物理化学および理論化学
    • 表面、皮膜および薄膜

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