Gold catalysts : a new insight into the molecular adsorption and CO oxidation

Kenneth Wong; Qinghua Zeng; Aibing Yu

doi:10.1016/j.cej.2009.09.006

Gold catalysts : a new insight into the molecular adsorption and CO oxidation

Kenneth Wong, Qinghua Zeng, Aibing Yu

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

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Abstract

The molecular adsorption and CO oxidation on a gold-deposited TiO₂ catalyst were investigated by means of molecular dynamics simulation. The results indicate that the molecules (i.e., O₂, CO, and H₂O) are selectively adsorbed on the specific locations such as gold particle, gold-support perimeter interface, and support surface. The adsorption and dissociation of H₂O molecules at the perimeter interface enhance the supply of oxygen, thus promoting the oxidation of CO on the Au/TiO₂ catalyst. However, the presence of Cl− ions could significantly impede CO oxidation due to their competition with O₂, CO, and H₂O for the adsorption sites. A reaction mechanism of CO oxidation is postulated on this basis. The findings are useful in developing a comprehensive picture about CO oxidation on gold-deposited TiO₂ and in the design of new gold catalysts with high catalytic activity.

Original language	English
Pages (from-to)	824-828
Number of pages	5
Journal	Chemical Engineering Journal
Volume	155
Issue number	3
DOIs	https://doi.org/10.1016/j.cej.2009.09.006
Publication status	Published - 2009

Keywords

heterogeneous catalysts
molecular adsorption
gold
oxidation
carbon monoxide
catalysts
molecular dynamics
simulation methods

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10.1016/j.cej.2009.09.006

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title = "Gold catalysts : a new insight into the molecular adsorption and CO oxidation",

abstract = "The molecular adsorption and CO oxidation on a gold-deposited TiO₂ catalyst were investigated by means of molecular dynamics simulation. The results indicate that the molecules (i.e., O₂, CO, and H₂O) are selectively adsorbed on the specific locations such as gold particle, gold-support perimeter interface, and support surface. The adsorption and dissociation of H₂O molecules at the perimeter interface enhance the supply of oxygen, thus promoting the oxidation of CO on the Au/TiO₂ catalyst. However, the presence of Cl− ions could significantly impede CO oxidation due to their competition with O₂, CO, and H₂O for the adsorption sites. A reaction mechanism of CO oxidation is postulated on this basis. The findings are useful in developing a comprehensive picture about CO oxidation on gold-deposited TiO₂ and in the design of new gold catalysts with high catalytic activity.",

keywords = "heterogeneous catalysts, molecular adsorption, gold, oxidation, carbon monoxide, catalysts, molecular dynamics, simulation methods",

author = "Kenneth Wong and Qinghua Zeng and Aibing Yu",

year = "2009",

doi = "10.1016/j.cej.2009.09.006",

language = "English",

volume = "155",

pages = "824--828",

journal = "Chemical Engineering Journal",

publisher = "Elsevier",

number = "3",

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TY - JOUR

T1 - Gold catalysts : a new insight into the molecular adsorption and CO oxidation

AU - Wong, Kenneth

AU - Zeng, Qinghua

AU - Yu, Aibing

PY - 2009

Y1 - 2009

N2 - The molecular adsorption and CO oxidation on a gold-deposited TiO₂ catalyst were investigated by means of molecular dynamics simulation. The results indicate that the molecules (i.e., O₂, CO, and H₂O) are selectively adsorbed on the specific locations such as gold particle, gold-support perimeter interface, and support surface. The adsorption and dissociation of H₂O molecules at the perimeter interface enhance the supply of oxygen, thus promoting the oxidation of CO on the Au/TiO₂ catalyst. However, the presence of Cl− ions could significantly impede CO oxidation due to their competition with O₂, CO, and H₂O for the adsorption sites. A reaction mechanism of CO oxidation is postulated on this basis. The findings are useful in developing a comprehensive picture about CO oxidation on gold-deposited TiO₂ and in the design of new gold catalysts with high catalytic activity.

AB - The molecular adsorption and CO oxidation on a gold-deposited TiO₂ catalyst were investigated by means of molecular dynamics simulation. The results indicate that the molecules (i.e., O₂, CO, and H₂O) are selectively adsorbed on the specific locations such as gold particle, gold-support perimeter interface, and support surface. The adsorption and dissociation of H₂O molecules at the perimeter interface enhance the supply of oxygen, thus promoting the oxidation of CO on the Au/TiO₂ catalyst. However, the presence of Cl− ions could significantly impede CO oxidation due to their competition with O₂, CO, and H₂O for the adsorption sites. A reaction mechanism of CO oxidation is postulated on this basis. The findings are useful in developing a comprehensive picture about CO oxidation on gold-deposited TiO₂ and in the design of new gold catalysts with high catalytic activity.

KW - heterogeneous catalysts

KW - molecular adsorption

KW - gold

KW - oxidation

KW - carbon monoxide

KW - catalysts

KW - molecular dynamics

KW - simulation methods

UR - http://handle.uws.edu.au:8081/1959.7/549659

U2 - 10.1016/j.cej.2009.09.006

DO - 10.1016/j.cej.2009.09.006

M3 - Article

VL - 155

SP - 824

EP - 828

JO - Chemical Engineering Journal

JF - Chemical Engineering Journal

IS - 3

ER -

Gold catalysts : a new insight into the molecular adsorption and CO oxidation

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Keywords

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