Acta Phys. -Chim. Sin. ›› 2007, Vol. 23 ›› Issue (11): 1723-1727.doi: 10.3866/PKU.WHXB20071113

• ARTICLE • Previous Articles     Next Articles

A DFT Study of Pdn(n=1-7) Clusters and Their Interactions with CH4 Molecule

JIANG Yong; CHU Wei; JIANG Cheng-Fa; WANG Yao-Hong   

  1. College of Chemical Engineering, Sichuan University, Chengdu 610065, P. R. China; College of Environment & Architecture, Sichuan University, Chengdu 610065, P. R. China
  • Received:2007-05-11 Revised:2007-07-18 Published:2007-11-01
  • Contact: CHU Wei

Abstract: The geometric configurations, vibrational frequencies of Pdn(n=1-7) clusters and their interactions with a CH4 molecule were studied using the DFT/B3LYP method. Increasing the total number of palladium atoms made the cluster less size-dependent and structural parameters approach to the bulk solid. Methane adsorption on Pdn(n=1-7) clusters was very weak. Methane was activated by Pd2 cluseter, activation and adsorption energy were aggrandized. With increasing cluster size, the interaction of molecular-surface in PdnCH4 (n=1,3-7) clusters became weak, and the adsorption energy approached to that on the bulk metal.

Key words: Methane, Pdn(n=1-7) clusters, Density functional theory, Adsorption


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