Citation: LUO Wei, XUE Ji-long, MENG Yue, QIAN Meng-dan, FANG Lei, XIA Sheng-jie, NI Zhe-ming. Adsorption and selective hydrogenation mechanism of cinnamaldehyde on Pt(111) surface and Pt₁₄ cluster[J]. Journal of Fuel Chemistry and Technology, ;2018, 46(7): 818-825. shu

Adsorption and selective hydrogenation mechanism of cinnamaldehyde on Pt(111) surface and Pt₁₄ cluster

LUO Wei ¹ ,
XUE Ji-long ¹ ,
MENG Yue ² ,
QIAN Meng-dan ¹ ,
FANG Lei ¹ ,
XIA Sheng-jie ^1,, ,
NI Zhe-ming ^1,,

1.
College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310014, China
2.
School of Life Sciences, Huzhou University, Huzhou 313000, China

Corresponding author: XIA Sheng-jie, jchx@zjut.edu.cn NI Zhe-ming, xiasj@zjut.edu.cn
Received Date: 12 March 2018
Revised Date: 24 May 2018

Fund Project: the National Natural Science Foundation of China 21503188the Zhejiang Provincial Natural Science Foundation of China LQ15B030002The project was supported by the National Natural Science Foundation of China (21503188) and the Zhejiang Provincial Natural Science Foundation of China (LQ15B030002)

Figures(6)

The adsorption and the mechanism for selective hydrogenation of cinnamaldehyde (CAL) on Pt (111) surface and Pt₁₄ cluster were investigated by using density functional theory (DFT). The results illustrate that the synergistic adsorption of CAL molecule on Pt (111) surface with C=O and C=C bonds is most stable at the Hcp position, whereas most stable adsorption of CAL appears on the Pt₁₄ cluster with C=C bond; the adsorption of CAL on the Pt₁₄ cluster is stronger than that on Pt(111) surface. The reaction barriers for each elementary reaction were determined from the transition state search and the results suggest that CAL was preferentially hydrogenated at C=O on the Pt(111) surface and Pt₁₄ cluster, forming cinnamyl alcohol (COL); the hydrogenation of O atom takes the priority. Both Pt plate and cluster have good selectivity for hydrogenation of CAL to COL. The reaction barrier of CAL hydrogenation on Pt(111) surface is lower than that on Pt₁₄ cluster, indicating that the catalytic activity and selectivity of CAL hydrogenation are closely related to the structure of Pt catalysts; Pt(111) surface is more favorable for catalyzing the hydrogenation of CAL to COL.
- cinnamaldehyde,
- adsorption,
- hydrogenation,
- platinum,
- catalytic,
- density functional theory
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沈阳化工大学材料科学与工程学院沈阳 110142

Adsorption and selective hydrogenation mechanism of cinnamaldehyde on Pt(111) surface and Pt14 cluster

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通讯作者: 陈斌, bchen63@163.com

Adsorption and selective hydrogenation mechanism of cinnamaldehyde on Pt(111) surface and Pt₁₄ cluster