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Citation: JIANG Yong, CHU Wei, JIANG Cheng-Fa, WANG Yao-Hong. A DFT Study of Pd_n(n=1-7) Clusters and Their Interactions with CH4 Molecule[J]. Acta Physico-Chimica Sinica, ;2007, 23(11): 1723-1727. doi: 10.3866/PKU.WHXB20071113 shu

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

1.
College of Chemical Engineering, Sichuan University, Chengdu 610065, P. R. China; College of Environment & Architecture, Sichuan University, Chengdu 610065, P. R. China

Received Date: 11 May 2007
Available Online: 11 September 2007

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.
- Methane; Pdn(n=1-7) clusters; Density functional theory; Adsorption
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沈阳化工大学材料科学与工程学院沈阳 110142

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

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通讯作者: 陈斌, bchen63@163.com

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