The interaction of neutral and charged Au clusters with O2, CO and H2
The interaction of neutral and charged Au clusters with O2, CO and H2
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DOI：
10.1016/j.apcata.2005.02.042
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发表时间：
2005-09
影响因子：
5.5
通讯作者：
M. Okumura;Y. Kitagawa;M. Haruta;K. Yamaguchi
中科院分区：
文献类型：
--
作者：
M. Okumura;Y. Kitagawa;M. Haruta;K. Yamaguchi
通过AuO2、AuCO、Au13、Au13O2、Au13CO、au13h22和au55团簇的杂化密度泛函计算，探讨了不同尺寸和结构的Au团簇对CO氧化的催化行为。从这些计算中发现，o2和CO可以吸附在几个Au模型体系上。特别是，二十面体au13簇与o2的相互作用相对较弱，而二十面体和立方面体au13簇与CO的相互作用（~ 20kcal/mol）。这些结果表明，Au簇的表面是负载和非负载Au催化剂上催化反应的活性位点。
Hybrid density functional calculations have been carried out for AuO2, AuCO, Au13, Au13O2, Au13CO, Au13H2and Au55clusters to discuss the catalytic behavior of Au clusters with different sizes and structures for CO oxidation. From these calculations, it was found that O2and CO could adsorb onto several Au model systems. Especially, icosahedral Au13cluster has a relatively weak interaction with O2while both icosahedral and cubooctahedral Au13clusters have interactions (∼20kcal/mol) with CO. These findings suggest that the surfaces of the Au clusters are the active sites for the catalytic reactions on the supported and unsupported Au catalysts.