Computational study on the catalytic mechanism of oxygen reduction on La0.5Sr0.5MnO3 in solid oxide fuel cells

YongMan Choi*, Ming-Chang Lin, Meilin Liu

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

84 Scopus citations


Designing better cathode materials for solid oxide fuel cells can be aided by quantum-chemical calculations on oxygen reduction on Sr-doped LaMnO 3 surfaces (La0.5Sr0.5MnO3 = LSM0.5), which show that the reaction (see energy profile [eV]) proceeds via superoxo- (La-super and Mn-super) and peroxo-like (Mn-per) intermediates, dissociation and incorporation into the bulk (La-diss and Mn-diss), and diffusion to a more stable site (Product). YSZ = yttria-stabilized zirconia. (Figure Presented).

Original languageEnglish
Pages (from-to)7214-7219
Number of pages6
JournalAngewandte Chemie - International Edition
Issue number38
StatePublished - 9 Oct 2007


  • Ab initio calculations
  • Fuel cells
  • Molecular dynamics
  • Reaction mechanisms
  • Reduction

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