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

Shixue Liu, Takayoshi Ishimoto, Michihisa Koyama

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)86-91
Number of pages6
JournalApplied Surface Science
Publication statusPublished - Apr 1 2015

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Condensed Matter Physics
  • Physics and Astronomy(all)
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films

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