Rational design of novel cathode materials in solid oxide fuel cells using first-principles simulations

Yong Man Choi, Ming-Chang Lin, Meilin Liu*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

75 Scopus citations


The search for clean and renewable sources of energy represents one of the most vital challenges facing us today. Solid oxide fuel cells (SOFCs) are among the most promising technologies for a clean and secure energy future due to their high energy efficiency and excellent fuel flexibility (e.g., direct utilization of hydrocarbons or renewable fuels). To make SOFCs economically competitive, however, development of new materials for low-temperature operation is essential. Here we report our results on a computational study to achieve rational design of SOFC cathodes with fast oxygen reduction kinetics and rapid ionic transport. Results suggest that surface catalytic properties are strongly correlated with the bulk transport properties in several material systems with the formula of La0.5Sr0.5BO2.75 (where B = Cr, Mn, Fe, or Co). The predictions seem to agree qualitatively with available experimental results on these materials. This computational screening technique may guide us to search for high-efficiency cathode materials for a new generation of SOFCs.

Original languageEnglish
Pages (from-to)1441-1445
Number of pages5
JournalJournal of Power Sources
Issue number5
StatePublished - 1 Mar 2010


  • ABO-type cathodes
  • First-principles calculations
  • Ionic transport
  • Oxygen reduction
  • Solid oxide fuel cells


Dive into the research topics of 'Rational design of novel cathode materials in solid oxide fuel cells using first-principles simulations'. Together they form a unique fingerprint.

Cite this