| 标题 |
First principle studies for CO, O2 on Au55 cluster
Au55团簇中CO、O2的第一性原理研究
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星团（航天器）
计算机科学
程序设计语言
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| 其它 | First-principles calculations are performed to study the interaction of medium sized amorphous cluster Au55 with small molecules CO and O2. The absorption energy of CO on Au55 is among 0.5 0.7 eV at different sites and [CO+O2] can be co-adsorbed on Au55. Comparisons between Au55 and Au32 show that the absorption energy not only depends on the number of atoms, but also depends on the geometry of the gold structure. Kinds of Au-C-O complexes as reactant and product in CO oxidation process are calculated. Similar with smaller cluster (Au8, Au32), the energy difference of [CO+O2]@Au55 and [CO2+O]@Au55 much lager than that of free gas. It indicate the medium sized cluster still can enhance the LH process (CO+O2 --> CO2 + O). |
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