High‐Performance Ru1/CeO2 Single‐Atom Catalyst for CO Oxidation: A Computational Exploration |
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| Authors: | Fengyu Li Lei Li Prof Xinying Liu Prof Xiao Cheng Zeng Prof Zhongfang Chen |
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| Institution: | 1. Department of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico, San Juan, PR, USA;2. Department of Chemistry, University of Nebraska-Lincoln, Lincoln, NE, USA;3. Material and Process Synthesis, College of Science, Engineering and Technology, University of South Africa, Johannesburg, South Africa |
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| 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. |
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| Keywords: | CO oxidation density functional calculations heterogeneous catalysis Langmuir– Hinshelwood mechanism single-atom catalysts |
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