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Acta Physico-Chimica Sinica  2007, Vol. 23 Issue (11): 1723-1727    DOI: 10.3866/PKU.WHXB20071113
Article     
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
College of Chemical Engineering, Sichuan University, Chengdu 610065, P. R. China; College of Environment & Architecture, Sichuan University, Chengdu 610065, P. R. China
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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 wordsMethane      Pdn(n=1-7) clusters      Density functional theory      Adsorption     
Received: 11 May 2007      Published: 11 September 2007
MSC2000:  O641  
Corresponding Authors: CHU Wei     E-mail: chuwei.scu.cn@163.com
Cite this article:

JIANG Yong; CHU Wei; JIANG Cheng-Fa; WANG Yao-Hong. A DFT Study of Pdn(n=1-7) Clusters and Their Interactions with CH4 Molecule. Acta Physico-Chimica Sinica, 2007, 23(11): 1723-1727.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20071113     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2007/V23/I11/1723

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