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

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

Chemistry

Research output: Contribution to journal › Article › peer-review

31 Scopus citations

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.

Original language	English (US)
Pages (from-to)	3170-3175
Number of pages	6
Journal	ChemPhysChem
Volume	17
Issue number	20
DOIs	https://doi.org/10.1002/cphc.201600540
State	Published - Oct 18 2016

Keywords

CO oxidation
Langmuir–Hinshelwood mechanism
density functional calculations
heterogeneous catalysis
single-atom catalysts

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Physical and Theoretical Chemistry

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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.",

keywords = "CO oxidation, Langmuir–Hinshelwood mechanism, density functional calculations, heterogeneous catalysis, single-atom catalysts",

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AU - Liu, Xinying

AU - Zeng, Xiao Cheng

AU - Chen, Zhongfang

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