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

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    15 Citations (Scopus)

    Abstract

    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.

    Original languageEnglish
    Pages (from-to)27603-27608
    Number of pages6
    JournalJournal of Physical Chemistry C
    Volume119
    Issue number49
    DOIs
    Publication statusPublished - Dec 10 2015

    All Science Journal Classification (ASJC) codes

    • Electronic, Optical and Magnetic Materials
    • Energy(all)
    • Physical and Theoretical Chemistry
    • Surfaces, Coatings and Films

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