Theoretical study of H2O and O2 adsorption on Au small clusters

被引：40
|
作者：
Okumura, Mitsutaka
Haruta, Masatake
Kitagawa, Yasutaka
Yamaguchi, Kizashi
机构：
[1] Osaka Univ, Grad Sch Sci, Toyonaka, Osaka 5600043, Japan
[2] Tokyo Metropolitan Univ, Dept Appl Chem, Grad Sch Urban Environm Sci, Hachioji, Tokyo 1920397, Japan
[3] Japan Sci & Technol Agcy, CREST, Kawaguchi, Saitama 3320012, Japan
来源：
GOLD BULLETIN | 2007年 / 40卷 / 01期
关键词：
D O I：
10.1007/BF03215291
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
Hybrid Density functional calculations have been carried out for Au-10, Au-10-H2O, Au-10-HO2, and Au10H2 O-O-2 model clusters. The results show that all the Au-10 clusters examined have a weak interaction with H2O and neutral and negatively charged Au-10 clusters have a weak interaction with O-2. Moreover, it is also found that the negative charge densities of O-2 were greatly increased in the case of the coadsorption of O-2 and H2O on the surface of the negatively charged Au-10. These findings suggest that the presence of H2O enhances the activation of O-2 on the surface of an Au cluster.
引用
收藏
页码：40 / 44
页数：5
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