Citation: XIAO Xue-Chun, SHI Wei, NI Zhe-Ming, ZHANG Lian-Yang, XU Jin-Fang. Adsorption of Cinnamaldehyde on Icosahedral Au₁₃ and Pt₁₃ Clusters[J]. Acta Physico-Chimica Sinica, ;2015, 31(5): 885-892. doi: 10.3866/PKU.WHXB201503181 shu

Adsorption of Cinnamaldehyde on Icosahedral Au₁₃ and Pt₁₃ Clusters

1.
Laboratory of Advanced Catalytic Materials, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310014, P. R. China

Received Date: 5 February 2015
Available Online: 18 March 2015

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.
- Cinnamaldehyde,
- Density functional theory,
- Adsorption,
- Au₁₃ cluster,
- Pt₁₃ cluster
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Adsorption of Cinnamaldehyde on Icosahedral Au13 and Pt13 Clusters

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通讯作者: 陈斌, bchen63@163.com

Adsorption of Cinnamaldehyde on Icosahedral Au₁₃ and Pt₁₃ Clusters