正二十面体Au<sub>13</sub>和Pt<sub>13</sub>团簇上肉桂醛的吸附

引用本文: 肖雪春, 施炜, 倪哲明, 张连阳, 徐金芳. 正二十面体Au₁₃和Pt₁₃团簇上肉桂醛的吸附[J]. 物理化学学报, 2015, 31(5): 885-892. doi: 10.3866/PKU.WHXB201503181 shu

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

正二十面体Au₁₃和Pt₁₃团簇上肉桂醛的吸附

摘要:

运用广义梯度近似(GGA)密度泛函理论的Perdew-Burke-Ernzerh (PBE)方法, 研究了肉桂醛在正二十面体Au₁₃和Pt₁₃团簇上的吸附行为. 通过分析不同吸附模式的吸附能和几何构型发现: 同一金属团簇, 顺式肉桂醛的吸附能强于反式肉桂醛的吸附能. 对于Au₁₃团簇, 肉桂醛的稳定吸附构型为C＝C和C＝O共吸附模型; 对于Pt₁₃团簇, 肉桂醛的稳定吸附构型为C＝O吸附. 比较二者发现, 肉桂醛在Pt₁₃团簇的吸附能力强于Au₁₃团簇.分析Au₁₃和Pt₁₃团簇上肉桂醛最稳定吸附构型的电子结构表明, 电子由肉桂醛原子的2s、2p轨道向金属表面转移, 同时金属部分电子反馈到肉桂醛的反键轨道, 最终肉桂醛稳定吸附于金属团簇. 此外, 肉桂醛在团簇模型上的吸附能大于其在平板模型上的吸附能.

关键词:

English

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: 05 February 2015
Available Online: 08 May 2015

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 words:

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1.
沈阳化工大学材料科学与工程学院沈阳 110142

正二十面体Au₁₃和Pt₁₃团簇上肉桂醛的吸附

English

Adsorption of Cinnamaldehyde on Icosahedral Au₁₃ and Pt₁₃ Clusters

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中国化学会秘书处

正二十面体Au13和Pt13团簇上肉桂醛的吸附

English

Adsorption of Cinnamaldehyde on Icosahedral Au13 and Pt13 Clusters

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

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Adsorption of Cinnamaldehyde on Icosahedral Au₁₃ and Pt₁₃ Clusters

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