Issue 37, 2012
From the journal:

Physical Chemistry Chemical Physics

CO oxidation catalyzed by silver nanoclusters: mechanism and effects of charge†

Dianyong Tang,*a   Zhongzhu Chen,b   Jianping Hu,*a   Guofeng Sun,a   Shenzhuang Lua  and  Changwei Huc  

* Corresponding authors

a Centre for Molecular Design, Department of Chemistry, Leshan Normal College, Leshan, P. R. China
E-mail: qchem@189.cn, hujianping@emails.bjut.edu.cn or lion_hjp@yahoo.com.cn
Fax: +86 833 2272106
Tel: +86 833 2272106

b Department of New Drug Development, Haimen Wisdom Pharmaceutical Co, Ltd, Haimen 226100, P. R. China

c Key Laboratory of Green Chemistry and Technology (Sichuan University), MOE, College of Chemistry, Sichuan University, Chengdu, P. R. China

Abstract

The mechanism of the CO oxidation promoted by a neutral Ag55 cluster was investigated extensively, using density functional theory calculations. The CO oxidation process catalyzed by anionic and cationic Ag55 clusters was also studied, to clarify the effects of the charge state. The Eley–Rideal (ER) and Langmuir–Hinshelwood (LH) mechanisms were discussed in detail. Six reaction pathways were found for the Ag55-mediated CO oxidation. It was found that the ER mechanism competed with the LH mechanism. The rate-limiting step of the CO oxidation was the reaction of CO with the Ag55O species. All of the anionic, neutral, and cationic Ag55 clusters were able to promote CO oxidation at low temperatures. The present results enrich our understanding of the catalytic oxidation of CO by nano-sized Ag-based catalysts.

Graphical abstract: CO oxidation catalyzed by silver nanoclusters: mechanism and effects of charge

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Article information

DOI
https://doi.org/10.1039/C2CP41845B
Article type
Paper
Submitted
03 Jun 2012
Accepted
24 Jul 2012
First published
26 Jul 2012

Phys. Chem. Chem. Phys., 2012,14, 12829-12837

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CO oxidation catalyzed by silver nanoclusters: mechanism and effects of charge

D. Tang, Z. Chen, J. Hu, G. Sun, S. Lu and C. Hu, Phys. Chem. Chem. Phys., 2012, 14, 12829 DOI: 10.1039/C2CP41845B

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