High-Performance Ru1/CeO2 Single-Atom Catalyst for CO Oxidation: A Computational Exploration

Fengyu Li, Lei Li, Xinying Liu, Xiao Cheng Zeng, Zhongfang Chen

Research output: Contribution to journalArticlepeer-review

31 Scopus citations


By means of density functional theory computations, we examine the stability and CO oxidation activity of single Ru on CeO2(111), TiO2(110) and Al2O3(001) surfaces. The heterogeneous system Ru1/CeO2 has very high stability, as indicated by the strong binding energies and high diffusion barriers of a single Ru atom on the ceria support, while the Ru atom is rather mobile on TiO2(110) and Al2O3(001) surfaces and tends to form clusters, excluding these systems from having a high efficiency per Ru atom. The Ru1/CeO2 exhibits good catalytic activity for CO oxidation via the Langmuir–Hinshelwood mechanism, thus is a promising single-atom catalyst.

Original languageEnglish (US)
Pages (from-to)3170-3175
Number of pages6
Issue number20
StatePublished - Oct 18 2016


  • CO oxidation
  • Langmuir–Hinshelwood mechanism
  • density functional calculations
  • heterogeneous catalysis
  • single-atom catalysts

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry

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