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

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

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Detail(s)

Original languageEnglish
Pages (from-to)3170-3175
Journal / PublicationChemPhysChem
Volume17
Issue number20
Publication statusPublished - 18 Oct 2016
Externally publishedYes

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DOI

DOI
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Links
Link to Scopus https://www.scopus.com/record/display.uri?eid=2-s2.0-84982273044&origin=recordpage
Permanent Link https://scholars.cityu.edu.hk/en/publications/publication(391e5715-512a-42f1-b600-27befc2001b3).html

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.

Research Area(s)

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

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100
Titanium Dioxide Chemistry
100
Single Atom Catalys... Chemistry
100
stability Chemistry
100
Aluminum Oxide Chemistry
100
Cerium Oxide Material Science
100
Binding Energy Engineering
100
Diffusion Barrier Engineering
100
Heterogeneous Syste... Engineering
100
Enzymatic Activity Engineering
100
Density Functional ... Physics
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Citation Format(s)

[ RIS ] [ BibTeX ]
High-Performance Ru1/CeO2 Single-Atom Catalyst for CO Oxidation: A Computational Exploration. / Li, Fengyu; Li, Lei; Liu, Xinying et al.
In: ChemPhysChem, Vol. 17, No. 20, 18.10.2016, p. 3170-3175.

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