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

Michihisa Koyama, Momoji Kubo, Akira Miyamoto

Research output: Contribution to journalConference article

8 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)598-602
Number of pages5
JournalApplied Surface Science
Volume244
Issue number1-4
DOIs
Publication statusPublished - May 15 2005
Event12th International Conference on Solid Films and Surfaces - Hammatsu, Japan
Duration: Jun 21 2004Jun 25 2004

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Cermet Cements
Quantum chemistry
Solid oxide fuel cells (SOFC)
Anodes
Metals
Charge distribution
Hydrocarbons
Fermi level
Oxides
Electron energy levels
Molecular dynamics
Large scale systems
Electrodes
Electrons

All Science Journal Classification (ASJC) codes

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

Cite this

Large-scale calculations of solid oxide fuel cell cermet anode by tight-binding quantum chemistry method. / Koyama, Michihisa; Kubo, Momoji; Miyamoto, Akira.

In: Applied Surface Science, Vol. 244, No. 1-4, 15.05.2005, p. 598-602.

Research output: Contribution to journalConference article

Koyama, Michihisa ; Kubo, Momoji ; Miyamoto, Akira. / Large-scale calculations of solid oxide fuel cell cermet anode by tight-binding quantum chemistry method. In: Applied Surface Science. 2005 ; Vol. 244, No. 1-4. pp. 598-602.
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