摘要
采用第一性原理方法系统研究了小分子(CO,O2)在Au32和Au20Pd12团簇(正二十面体结构)表面上的单吸附行为以及O2和H2O在这两个团簇上的共吸附行为。结果表明:CO或者O2在Au20Pd12团簇上的吸附较Au32强;当O2和H2O共同吸附到Au32和Au20Pd12团簇表面时,由于有H2O分子的加入,O2在这两个团簇上的活性增强了。
The first principles study are performed so as to understand the adsorption of CO and O2 , Au32 （Ih ）and Au20 Pd1 2 （Ih ）with hollow cage structure and co-adsorption of O2 and H2 O on both of them.The calculated results show that the adsorption of CO and O2 on doped Au20 Pd1 2 cluster is stron-ger than that on pure Au32 .Analysis of the co-adsorption of O2 and H2 O suggests that the presence of H2 O molecule improves the activation of O2 on the surfaces of both Au32 （Ih ）and Au20 Pd1 2 （Ih ）clus-ters.
出处
《重庆理工大学学报（自然科学）》
CAS
2014年第7期147-150,共4页
Journal of Chongqing University of Technology：Natural Science
基金
中央高校基本科研业务费科研专项基金(CQDXWL-2012-023和CDJXS 12300002)
关键词
金团簇
二元合金团簇
吸附
第一性原理
gold cluster gold-based binary alloy cluster adsorption first-principles
