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

Fengyu Li; Lei Li; Xinying Liu; Xiao Cheng Zeng; Zhongfang Chen

doi:10.1002/cphc.201600540

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

Chemphyschem. 2016 Oct 18;17(20):3170-3175. doi: 10.1002/cphc.201600540. Epub 2016 Aug 19.

Authors

Fengyu Li¹, Lei Li², Xinying Liu³, Xiao Cheng Zeng², Zhongfang Chen⁴

Affiliations

¹ Department of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico, Rio Piedras Campus, San Juan, PR, 00931, USA.
² Department of Chemistry, University of Nebraska-Lincoln, Lincoln, NE, 68588, USA.
³ Material and Process Synthesis, College of Science, Engineering and Technology, University of South Africa, Johannesburg, South Africa.
⁴ Department of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico, Rio Piedras Campus, San Juan, PR, 00931, USA. zhongfangchen@gmail.com.

PMID: 27362435
DOI: 10.1002/cphc.201600540

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 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.

Keywords: CO oxidation; Langmuir-Hinshelwood mechanism; density functional calculations; heterogeneous catalysis; single-atom catalysts.