High‐Performance Ru 1 /CeO 2  Single‐Atom Catalyst for CO Oxidation: A Computational Exploration | Zendy

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

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High‐Performance Ru 1 /CeO 2 Single‐Atom Catalyst for CO Oxidation: A Computational Exploration

Author(s) -

Li Fengyu,

Li Lei,

Liu Xinying,

Zeng Xiao Cheng,

Chen Zhongfang

Publication year - 2016

Publication title -

chemphyschem

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.016

H-Index - 140

eISSN - 1439-7641

pISSN - 1439-4235

DOI - 10.1002/cphc.201600540

Subject(s) - catalysis , atom (system on chip) , density functional theory , diffusion , chemistry , ruthenium , heterogeneous catalysis , materials science , crystallography , computational chemistry , thermodynamics , physics , organic chemistry , computer science , embedded system

By means of density functional theory computations, we examine the stability and CO oxidation activity of single Ru on CeO 2 (111), TiO 2 (110) and Al 2 O 3 (001) surfaces. The heterogeneous system Ru 1 /CeO 2 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 TiO 2 (110) and Al 2 O 3 (001) surfaces and tends to form clusters, excluding these systems from having a high efficiency per Ru atom. The Ru 1 /CeO 2 exhibits good catalytic activity for CO oxidation via the Langmuir–Hinshelwood mechanism, thus is a promising single‐atom catalyst.

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