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Conference article

8 引用 (Scopus)


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.

ジャーナルApplied Surface Science
出版物ステータス出版済み - 5 15 2005
イベント12th International Conference on Solid Films and Surfaces - Hammatsu, 日本
継続期間: 6 21 20046 25 2004


All Science Journal Classification (ASJC) codes

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