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

By means of density functional theory computations, we examine the stability and CO oxidation activity of single Ru on CeO2 (111), TiO2 (110) and Al2 O3 (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 Al2 O3 (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.