title: High-Performance Ru1/CeO2Single-Atom Catalyst for CO Oxidation: A Computational Exploration.
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/CeO2has 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/CeO2exhibits good catalytic activity for CO oxidation via the Langmuir-Hinshelwood mechanism, thus is a promising single-atom catalyst.
authors.affiliation: Department of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico, Rio Piedras Campus, San Juan, PR, 00931, USA.
authors.forename: Fengyu
authors.initials: F
authors.lastname: Li
authors.affiliation: Department of Chemistry, University of Nebraska-Lincoln, Lincoln, NE, 68588, USA.
authors.forename: Lei
authors.initials: L
authors.lastname: Li
authors.affiliation: Material and Process Synthesis, College of Science, Engineering and Technology, University of South Africa, Johannesburg, South Africa.
authors.forename: Xinying
authors.initials: X
authors.lastname: Liu
authors.affiliation: Department of Chemistry, University of Nebraska-Lincoln, Lincoln, NE, 68588, USA.
authors.forename: Xiao Cheng
authors.initials: XC
authors.lastname: Zeng
authors.affiliation: Department of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico, Rio Piedras Campus, San Juan, PR, 00931, USA. zhongfangchen@gmail.com.
authors.forename: Zhongfang
authors.initials: Z
authors.lastname: Chen
keywords: CO oxidation; Langmuir-Hinshelwood mechanism; density functional calculations; heterogeneous catalysis; single-atom catalysts