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^*

^*Corresponding author for this work

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

58 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 language	English
Pages (from-to)	3170-3175
Journal	ChemPhysChem
Volume	17
Issue number	20
DOIs	https://doi.org/10.1002/cphc.201600540
Publication status	Published - 18 Oct 2016
Externally published	Yes

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Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

Research Keywords

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

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10.1002/cphc.201600540

https://chemistry-europe.onlinelibrary.wiley.com/doi/am-pdf/10.1002/cphc.201600540

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Cite this

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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, density functional calculations, heterogeneous catalysis, Langmuir–Hinshelwood mechanism, single-atom catalysts",

author = "Fengyu Li and Lei Li and Xinying Liu and Zeng, \{Xiao Cheng\} and Zhongfang Chen",

note = "Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].",

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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

N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

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 - density functional calculations

KW - heterogeneous catalysis

KW - Langmuir–Hinshelwood mechanism

KW - single-atom catalysts

UR - https://www.scopus.com/pages/publications/84982273044

UR - https://www.scopus.com/record/pubmetrics.uri?eid=2-s2.0-84982273044&origin=recordpage

U2 - 10.1002/cphc.201600540

DO - 10.1002/cphc.201600540

M3 - RGC 21 - Publication in refereed journal

SN - 1439-4235

VL - 17

SP - 3170

EP - 3175

JO - ChemPhysChem

JF - ChemPhysChem

IS - 20

ER -