Icosahedral crown gold nanocluster AU43Cu12 with high catalytic activity

Yi Gao; Nan Shao; Yong Pei; Xiao Cheng Zeng

doi:10.1021/nl100017u

Icosahedral crown gold nanocluster AU₄₃Cu₁₂ with high catalytic activity

Yi Gao, Nan Shao, Yong Pei, Xiao Cheng Zeng

Chemistry

Research output: Contribution to journal › Article › peer-review

113 Scopus citations

Abstract

Structural and catalytic properties of the gold alloy nanocluster Au ₄₃Cu¹²: ; are investigated using a density-functional method. In contrast to the pure Au₅₅ nanocluster, which exhibits a low-symmetry C₁ structure, the 55-atom "crown gold" nanocluster exhibits a multishell structure, denoted by Au@Cu ₁₂@Au₄₂. with the highest icosahedral group-symmetry. In addition, density functional calculations suggest that this geometric magic-number nanocluster possesses comparable catalytic capability as a small-sized Au₁₀ cluster for the CO oxidation, due in part to their low-coordinated Au atoms on Vertexes. The gold alloy nanocluster also shows higher selectivity for styrene oxidation than the bare Au(111) surface.

Original language	English (US)
Pages (from-to)	1055-1062
Number of pages	8
Journal	Nano Letters
Volume	10
Issue number	3
DOIs	https://doi.org/10.1021/nl100017u
State	Published - Mar 10 2010

Keywords

Crown gold
Density-functional theory
Gold catalysis
Magic-number cluster
Selectivity

ASJC Scopus subject areas

Bioengineering
Chemistry(all)
Materials Science(all)
Condensed Matter Physics
Mechanical Engineering

Access to Document

10.1021/nl100017u

Cite this

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title = "Icosahedral crown gold nanocluster AU43Cu12 with high catalytic activity",

abstract = "Structural and catalytic properties of the gold alloy nanocluster Au 43Cu12: ; are investigated using a density-functional method. In contrast to the pure Au55 nanocluster, which exhibits a low-symmetry C1 structure, the 55-atom {"}crown gold{"} nanocluster exhibits a multishell structure, denoted by Au@Cu 12@Au42. with the highest icosahedral group-symmetry. In addition, density functional calculations suggest that this geometric magic-number nanocluster possesses comparable catalytic capability as a small-sized Au10 cluster for the CO oxidation, due in part to their low-coordinated Au atoms on Vertexes. The gold alloy nanocluster also shows higher selectivity for styrene oxidation than the bare Au(111) surface.",

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TY - JOUR

T1 - Icosahedral crown gold nanocluster AU43Cu12 with high catalytic activity

AU - Gao, Yi

AU - Shao, Nan

AU - Pei, Yong

AU - Zeng, Xiao Cheng

PY - 2010/3/10

Y1 - 2010/3/10

N2 - Structural and catalytic properties of the gold alloy nanocluster Au 43Cu12: ; are investigated using a density-functional method. In contrast to the pure Au55 nanocluster, which exhibits a low-symmetry C1 structure, the 55-atom "crown gold" nanocluster exhibits a multishell structure, denoted by Au@Cu 12@Au42. with the highest icosahedral group-symmetry. In addition, density functional calculations suggest that this geometric magic-number nanocluster possesses comparable catalytic capability as a small-sized Au10 cluster for the CO oxidation, due in part to their low-coordinated Au atoms on Vertexes. The gold alloy nanocluster also shows higher selectivity for styrene oxidation than the bare Au(111) surface.

AB - Structural and catalytic properties of the gold alloy nanocluster Au 43Cu12: ; are investigated using a density-functional method. In contrast to the pure Au55 nanocluster, which exhibits a low-symmetry C1 structure, the 55-atom "crown gold" nanocluster exhibits a multishell structure, denoted by Au@Cu 12@Au42. with the highest icosahedral group-symmetry. In addition, density functional calculations suggest that this geometric magic-number nanocluster possesses comparable catalytic capability as a small-sized Au10 cluster for the CO oxidation, due in part to their low-coordinated Au atoms on Vertexes. The gold alloy nanocluster also shows higher selectivity for styrene oxidation than the bare Au(111) surface.

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KW - Density-functional theory

KW - Gold catalysis

KW - Magic-number cluster

KW - Selectivity

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