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摘要
The adsorption behavior of cinnamaldehyde on icosahedral Au-13 and Pt-13 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 Au-13 cluster, the most stable adsorption was the C=O and C=C double bond coadsorption model. While on the Pt-13 cluster, the most stable adsorption was the C=O double bond adsorption model. Comparison between the Au-13 and Pt-13 clusters showed that the adsorption capacity of cinnamaldehyde on the Pt-13 cluster was higher than on the Au-13 cluster. Analyzing the electronic structures of the most stable adsorption configurations of cinnamaldehyde on the Au-13 and Pt-13 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 Au-13 and Pt-13 clusters. In addition, adsorption of cinnamaldehyde on cluster models was more energetically favorable than on flat models.
- 出版日期2015-5-15
- 单位浙江工业大学
