Theoretical and experimental investigations on single-atom catalysis: Ir1/FeOxfor CO oxidation

Jin Xia Liang, Jian Lin, Xiao Feng Yang, Ai Qin Wang, Bo Tao Qiao, Jingyue Liu, Tao Zhang, Jun Li

Research output: Contribution to journalArticlepeer-review

147 Scopus citations


Through periodic density functional theory (DFT) calculations we have investigated the catalytic mechanism of CO oxidation on an Ir1/FeOxsingle-atom catalyst (SAC). The rate-determining step in the catalytic cycle of CO oxidation is shown to be the formation of the second CO2between the adsorbed CO on the surface of Ir1/FeOxand the dissociated O atom from gas phase. Comparing with Pt1/FeOxcatalyst, the reaction activation barrier for CO oxidation is higher by 0.62 eV and the adsorption energy for CO molecule is larger by 0.69 eV on Ir1/FeOx. These results reveal that Ir1/FeOxcatalyst has a lower activity for CO oxidation than Pt1/FeOx, which is consistent with our experimental results. The results can help to understand the fundamental mechanism of monodispersed surface atoms and to design highly active single-atom catalysts.

Original languageEnglish (US)
Pages (from-to)21945-21951
Number of pages7
JournalJournal of Physical Chemistry C
Issue number38
StatePublished - Sep 25 2014

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • General Energy
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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