Journal
CHEMPHYSCHEM
Volume 17, Issue 20, Pages 3170-3175Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201600540
Keywords
CO oxidation; density functional calculations; heterogeneous catalysis; Langmuir-Hinshelwood mechanism; single-atom catalysts
Funding
- NSF [EPS-1002410]
- FIPI fund of University of Puerto Rico
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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 Ru-1/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 Ru-1/CeO2 exhibits good catalytic activity for CO oxidation via the Langmuir-Hinshelwood mechanism, thus is a promising single-atom catalyst.
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