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

Full Papers

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   

  1. 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   

  1. 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