CO Adsorption on the AunS(n=1∼6) clusters: The First-Principles Study

被引：0
作者：
Chi, Shui-Lian [1 ]
Chen, Ming [1 ]
Peng, Song-Lin [1 ]
机构：
[1] S China Univ Technol, Dept Phys, Guangzhou 510640, Guangdong, Peoples R China
来源：
MATERIAL AND MANUFACTURING TECHNOLOGY II, PTS 1 AND 2 | 2012年 / 341-342卷
关键词：
density functional theory; AunS clusters; CO adsorption; charge transfer; COINAGE METAL-CLUSTERS; GAS SHIFT REACTION; GOLD; AU; CATALYSIS; OXIDATION; TEMPERATURE; MOLECULES; FTIR;
D O I：
10.4028/www.scientific.net/AMR.341-342.42
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Density functional theory (DFT) calculations are performed to investigate CO bonded on the AunS (n=1 similar to 6) bimetallic clusters. It is found that the adsorption energies of CO on the AunS(n=1 similar to 6) clusters are greater than those on the pure Au clusters of corresponding sizes. This means that doped S atom can enhance CO adsorption on the Au clusters. Furthermore, through the Mulliken population analysis, we can see that charges transfer from the Au clusters to S atom, while charges donate to the Au clusters from the CO in CO/AunS sytem.
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页码：42 / 47
页数：6
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