Exploration of high-performance single-atom catalysts on support M1/FeOx for CO oxidation via computational study

Fengyu Li, Yafei Li, Xiao Cheng Zeng, Zhongfang Chen

Research output: Contribution to journalArticlepeer-review

128 Scopus citations


Inspired by the recently discovered highly active CO oxidation catalyst Pt1/FeOx [Qiao, B.; Wang, A.; Yang, X.; Allard, L. F.; Jiang, Z.; Cui, Y.; Liu, J.; Li, J.; Zhang, T. Nat. Chem. 2011, 3, 634-641], we systemically examined various single-atom catalysts M1/FeOx (M = Au, Rh, Pd, Co, Cu, Ru and Ti) by means of density functional theory (DFT) computations, aiming at developing even more efficient and low-cost nanocatalysts for CO oxidation. Our computations identified five single-atom catalysts, namely the oxygen-defective Rh1/FeOx and Pd1/FeOx, Ru1/FeOx with or without oxygen vacancy, and vacancy-free Ti1/FeOx and Co1/FeOx, which exhibit improved overall catalytic performance compared to Pt1/FeOx for the CO oxidation via a Langmuir-Hinshelwood (LH) mechanism. These theoretical results provide new guidelines to design even more active and/or cost-effective heterogeneous catalysts for CO oxidation. (Chemical Presented).

Original languageEnglish (US)
Pages (from-to)544-552
Number of pages9
JournalACS Catalysis
Issue number2
StatePublished - Feb 6 2015


  • CO oxidation
  • Langmuir-Hinshelwood mechanism
  • density functional theory
  • nonprecious metal
  • single-atom catalyst

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)

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