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

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

Research output: Contribution to journalArticle

24 Citations (Scopus)

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 languageEnglish (US)
Pages (from-to)3170-3175
Number of pages6
JournalChemPhysChem
Volume17
Issue number20
DOIs
StatePublished - Oct 18 2016

Fingerprint

Carbon Monoxide
catalysts
Atoms
Oxidation
oxidation
Catalysts
atoms
Diffusion barriers
Cerium compounds
Binding energy
Density functional theory
catalytic activity
Catalyst activity
binding energy
density functional theory

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

Cite this

High-Performance Ru1/CeO2 Single-Atom Catalyst for CO Oxidation : A Computational Exploration. / Li, Fengyu; Li, Lei; Liu, Xinying; Zeng, Xiao Cheng; Chen, Zhongfang.

In: ChemPhysChem, Vol. 17, No. 20, 18.10.2016, p. 3170-3175.

Research output: Contribution to journalArticle

Li, Fengyu ; Li, Lei ; Liu, Xinying ; Zeng, Xiao Cheng ; Chen, Zhongfang. / High-Performance Ru1/CeO2 Single-Atom Catalyst for CO Oxidation : A Computational Exploration. In: ChemPhysChem. 2016 ; Vol. 17, No. 20. pp. 3170-3175.
@article{9a707a5c30194a9eb403f6041dc29d94,
title = "High-Performance Ru1/CeO2 Single-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/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",
author = "Fengyu Li and Lei Li and Xinying Liu and Zeng, {Xiao Cheng} and Zhongfang Chen",
year = "2016",
month = "10",
day = "18",
doi = "10.1002/cphc.201600540",
language = "English (US)",
volume = "17",
pages = "3170--3175",
journal = "ChemPhysChem",
issn = "1439-4235",
publisher = "Wiley-VCH Verlag",
number = "20",

}

TY - JOUR

T1 - High-Performance Ru1/CeO2 Single-Atom Catalyst for CO Oxidation

T2 - A Computational Exploration

AU - Li, Fengyu

AU - Li, Lei

AU - Liu, Xinying

AU - Zeng, Xiao Cheng

AU - Chen, Zhongfang

PY - 2016/10/18

Y1 - 2016/10/18

N2 - 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.

AB - 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.

KW - CO oxidation

KW - Langmuir–Hinshelwood mechanism

KW - density functional calculations

KW - heterogeneous catalysis

KW - single-atom catalysts

UR - http://www.scopus.com/inward/record.url?scp=84982273044&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84982273044&partnerID=8YFLogxK

U2 - 10.1002/cphc.201600540

DO - 10.1002/cphc.201600540

M3 - Article

C2 - 27362435

AN - SCOPUS:84982273044

VL - 17

SP - 3170

EP - 3175

JO - ChemPhysChem

JF - ChemPhysChem

SN - 1439-4235

IS - 20

ER -