Continuum and quantum-chemical modeling of oxygen reduction on the cathode in a solid oxide fuel cell

Yong Man Choi, David S. Mebane, Jeng Han Wang, Meilin Liu*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

31 Citations (Scopus)


Solid oxide fuel cells (SOFCs) have several advantages over other types of fuels cells such as highenergy efficiency and excellent fuel flexibility. To be economically competitive, however, new materials with extraordinary transport and catalytic properties must be developed to dramatically improve the performance while reducing the cost. This article reviews recent advancements in understanding oxygen reduction on various cathode materials using phenomenological and quantum chemical approaches in order to develop novel cathode materials with high catalytic activity toward oxygen reduction. We summarize a variety of results relevant to understanding the interactions between O2 and cathode materials at the molecular level as predicted using quantum-chemical calculations and probed using in situ surface vibrational spectroscopy. It is hoped that this in-depth understanding may provide useful insights into the design of novel cathode materials for a new generation of SOFCs.

Original languageEnglish
Pages (from-to)386-401
Number of pages16
JournalTopics in Catalysis
Issue number3-4
Publication statusPublished - 2007 Dec
Externally publishedYes


  • Continuum modeling
  • Oxygen reduction
  • Quantum-chemical calculations
  • Solid oxide fuel cells

ASJC Scopus subject areas

  • Catalysis
  • General Chemistry


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