Mechanistic insights into the selective hydrogenation of resorcinol to 1,3-cyclohexanedione over Pd/rGO catalyst through DFT calculation

Zuojun Wei; Haiyan Liu; Yidong Chen; Dechao Guo; Ruofei Pan; Yingxin Liu

doi:10.1016/j.cjche.2018.01.031

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Mechanistic insights into the selective hydrogenation of resorcinol to 1,3-cyclohexanedione over Pd/rGO catalyst through DFT calculation

Catalysis, Kinetics and Reaction Engineering | Updated：2026-01-06

- Mechanistic insights into the selective hydrogenation of resorcinol to 1,3-cyclohexanedione over Pd/rGO catalyst through DFT calculation
- Mechanistic insights into the selective hydrogenation of resorcinol to 1,3-cyclohexanedione over Pd/rGO catalyst through DFT calculation
- 中国化学工程学报（英文版） 2018年26卷第12期页码：2542-2548
- Affiliations：
  
  2 Research and Development Base of Catalytic Hydrogenation, College of Pharmaceutical Science, Zhejiang University of Technology, 18 Chaowang Road, Xiacheng District,Hangzhou,China,310014
- Author bio：
- Funds：
- DOI：10.1016/j.cjche.2018.01.031
  中图分类号：
- 纸质出版：2018
- Accepted：
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Zuojun Wei, Haiyan Liu, Yidong Chen, 等. Mechanistic insights into the selective hydrogenation of resorcinol to 1,3-cyclohexanedione over Pd/rGO catalyst through DFT calculation[J]. 中国化学工程学报（英文版）, 2018,26(12):2542-2548.

Zuojun Wei, Haiyan Liu, Yidong Chen, Dechao Guo, Ruofei Pan, Yingxin Liu. Mechanistic insights into the selective hydrogenation of resorcinol to 1,3-cyclohexanedione over Pd/rGO catalyst through DFT calculation[J]. Chin.J.Chem.Eng., 2018, 26(12): 2542-2548.
Zuojun Wei, Haiyan Liu, Yidong Chen, 等. Mechanistic insights into the selective hydrogenation of resorcinol to 1,3-cyclohexanedione over Pd/rGO catalyst through DFT calculation[J]. 中国化学工程学报（英文版）, 2018,26(12):2542-2548. DOI： 10.1016/j.cjche.2018.01.031.

Zuojun Wei, Haiyan Liu, Yidong Chen, Dechao Guo, Ruofei Pan, Yingxin Liu. Mechanistic insights into the selective hydrogenation of resorcinol to 1,3-cyclohexanedione over Pd/rGO catalyst through DFT calculation[J]. Chin.J.Chem.Eng., 2018, 26(12): 2542-2548. DOI： 10.1016/j.cjche.2018.01.031.

摘要

Abstract

In our previous work

graphene-supported Pd catalyst (Pd/rGO) exhibited higher activity and selectivity for the liquid phase selective hydrogenation of resorcinol to 1

3-cyclohexanedione compared with other catalysts. In the present study

further experimental and theoretical investigations were conducted to reveal the reaction mechanism and the catalytic mechanism of Pd/rGO for resorcinol hydrogenation. The effects of graphene nanosheet and the solvent on the reaction were investigated

and the pathway for resorcinol hydrogenation was proposed supported by density functional theory (DFT) calculations. The results showed that the excellent selectivity of Pd/rGO to 1

3-cyclohexanedione was attributed to the strong π-π and p-π interactions between the graphene nanosheet and the benzene ring as well as hydroxyl in resorcinol molecule

which was in agreement with our previous speculation. In weak polar aprotic solvents

solvation free energy had less impact to the π-π and p-π interactions mentioned above. In strong polar aprotic solvents and polar protic solvents

however

the influence of solvation free energy was much greater

which led to the decrease in the conversion of resorcinol and the selectivity to 1

3-cyclohexanedione.

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