Abstract
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 language | English (US) |
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Pages (from-to) | 3170-3175 |
Number of pages | 6 |
Journal | ChemPhysChem |
Volume | 17 |
Issue number | 20 |
DOIs | |
State | Published - Oct 18 2016 |
Keywords
- 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