Density Functional Studies of CO Adsorption on M55 (M＝Cu, Ag, Au) Clusters

doi:10.6023/A1110221

Acta Chimica Sinica ›› 2012, Vol. 70 ›› Issue (08): 943-948.DOI: 10.6023/A1110221 Next Articles

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CO 在M₅₅ (M＝Cu, Ag, Au)团簇上吸附的密度泛函研究

唐典勇, 胡建平, 吕申壮, 孙国峰, 张元勤

乐山师范学院化学与生命科学学院分子设计中心乐山 614000

投稿日期:2011-10-22 修回日期:2012-02-01 发布日期:2012-02-08
通讯作者: 唐典勇 E-mail:qchem@189.cn or tangdy2008@163.com
基金资助:
教育部科学技术研究重点(No. 210189)和四川省自然科学基金(No. 2008JY0119)资助项目.

Density Functional Studies of CO Adsorption on M₅₅ (M＝Cu, Ag, Au) Clusters

Tang Dianyong, Hu Jianping, Lv Shenzhuang, Sun Guofeng, Zhang Yuanqin

Center for Molecular Design, College of Chemistry and Life Science, Leshan Normal University, Leshan 614000

Received:2011-10-22 Revised:2012-02-01 Published:2012-02-08
Supported by:
Project supported by the Key Project of Chinese Ministry of Education (No. 210189) and the Science and Technology Bureau of Sichuan Province, China (No. 2008JY0119).

The carbon monoxide adsorption onto the Au₅₅, Ag₅₅, and Cu₅₅ clusters were comparably investigated at the all-electron relativistic BVP86/DNP levels. The charge effects of CO adsorption also were studied. The computational results indicated that CO adsorption energies on the Au₅₅ clusters are maximum, followed by those on the Cu₅₅ clusters, the minimum for those on the Ag₅₅ clusters. The cluster’s charge affects slightly the activation of C—O bond and the bond strength between the carbon atom of CO and the surface atoms of cluster. The CO adsorption onto the clusters results in the charge transfer from cluster to CO fragment. The activation of C—O bond is closely related to the adsorption site of CO. The activation order of C—O bond for the CO adsorption on the different site of the cluster as follows: hole site>bridge site>top site. The CO can be selectively adsorbed at the top site of Au₅₅ clusters, while the CO adsorption on Ag₅₅ and Cu₅₅ clusters is non-selective.

Key words: CO adsorption, nanoclusters, adsorption energies, charge effect, density functional theory

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Tang Dianyong, Hu Jianping, Lv Shenzhuang, Sun Guofeng, Zhang Yuanqin. Density Functional Studies of CO Adsorption on M₅₅ (M＝Cu, Ag, Au) Clusters[J]. Acta Chimica Sinica, 2012, 70(08): 943-948.

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CO 在M₅₅ (M＝Cu, Ag, Au)团簇上吸附的密度泛函研究

Density Functional Studies of CO Adsorption on M₅₅ (M＝Cu, Ag, Au) Clusters

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CO 在M55 (M＝Cu, Ag, Au)团簇上吸附的密度泛函研究