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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.