title: CO oxidation catalyzed by silver nanoclusters: mechanism and effects of charge.
abstract: The mechanism of the CO oxidation promoted by a neutral Ag(55) cluster was investigated extensively, using density functional theory calculations. The CO oxidation process catalyzed by anionic and cationic Ag(55) 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 Ag(55)-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 Ag(55)O species. All of the anionic, neutral, and cationic Ag(55) 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.
authors.affiliation: Centre for Molecular Design, Department of Chemistry, Leshan Normal College, Leshan, 614000, PR China. qchem@189.cn
authors.forename: Dianyong
authors.initials: D
authors.lastname: Tang
authors.forename: Zhongzhu
authors.initials: Z
authors.lastname: Chen
authors.forename: Jianping
authors.initials: J
authors.lastname: Hu
authors.forename: Guofeng
authors.initials: G
authors.lastname: Sun
authors.forename: Shenzhuang
authors.initials: S
authors.lastname: Lu
authors.forename: Changwei
authors.initials: C
authors.lastname: Hu
mesh_terms: D000327:Adsorption; D002248:Carbon Monoxide / Q000737:chemistry*; D002384:Catalysis; D053768:Metal Nanoparticles / Q000737:chemistry*; D008956:Models, Chemical; D010084:Oxidation-Reduction; D010100:Oxygen / Q000737:chemistry; D012834:Silver / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D012834:Silver; D002248:Carbon Monoxide; D010100:Oxygen