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Acta Phys. -Chim. Sin.  2015, Vol. 31 Issue (5): 885-892    DOI: 10.3866/PKU.WHXB201503181
THEORETICAL AND COMPUTATIONAL CHEMISTRY     
Adsorption of Cinnamaldehyde on Icosahedral Au13 and Pt13 Clusters
XIAO Xue-Chun, SHI Wei, NI Zhe-Ming, ZHANG Lian-Yang, XU Jin-Fang
Laboratory of Advanced Catalytic Materials, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310014, P. R. China
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Abstract  

The adsorption behavior of cinnamaldehyde on icosahedral Au13 and Pt13 clusters was investigated by density functional theory with the Perdew-Burke-Ernzerh of generalized gradient approximation (GGA-PBE). When analyzing the adsorption energies and geometrical parameters of different adsorption models, the adsorption energy of cis-cinnamaldehyde was higher than that of trans-cinnamaldehyde for the same cluster. On the Au13 cluster, the most stable adsorption was the C=O and C=C double bond coadsorption model. While on the Pt13 cluster, the most stable adsorption was the C=O double bond adsorption model. Comparison between the Au13 and Pt13 clusters showed that the adsorption capacity of cinnamaldehyde on the Pt13 cluster was higher than on the Au13 cluster. Analyzing the electronic structures of the most stable adsorption configurations of cinnamaldehyde on the Au13 and Pt13 clusters showed that electrons transferred from 2s and 2p orbitals of cinnamaldehyde to the metal clusters. Electrons of metal clusters were also back-donated to the anti-bonding orbitals of the cinnamaldehyde molecule. This collaborative process eventually led to the stable adsorption of cinnamaldehyde on the Au13 and Pt13 clusters. In addition, adsorption of cinnamaldehyde on cluster models was more energetically favorable than on flat models.



Key wordsCinnamaldehyde      Density functional theory      Adsorption      Au13 cluster      Pt13 cluster     
Received: 05 February 2015      Published: 18 March 2015
MSC2000:  O641  
Corresponding Authors: NI Zhe-Ming     E-mail: jchx@zjut.edu.cn
Cite this article:

XIAO Xue-Chun, SHI Wei, NI Zhe-Ming, ZHANG Lian-Yang, XU Jin-Fang. Adsorption of Cinnamaldehyde on Icosahedral Au13 and Pt13 Clusters. Acta Phys. -Chim. Sin., 2015, 31(5): 885-892.

URL:

http://www.whxb.pku.edu.cn/10.3866/PKU.WHXB201503181     OR     http://www.whxb.pku.edu.cn/Y2015/V31/I5/885

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