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

Your Location：

Home >

Browse articles >

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
- Chinese Journal of Chemical Engineering Vol. 26, Issue 12, Pages: 2542-2548(2018)
- 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
  CLC：
- Published：2018
- Accepted：
Scan QR Code
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：

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.

关键词

Keywords

references

Views

151

Downloads

CSCD

Alert me when the article has been cited

Submit

Tools

Publicity Resources

Influence of the Surface and Structural Characteristics of Activated Carbons on Adsorptive Removal of Halo-Olefinic Impurities from 1,1,1,3,3-Pentafluoropropane

Research progress on the copper-based catalyst design for dimethyl oxalate hydrogenation to ethylene glycol

The effect of different Co phase structure (FCC/HCP) on the catalytic action towards the hydrogen storage performance of MgH2

A solvent-free, selective liquid phase hydrogenation of nitroarenes to aniline in slurry bubble mode on porous NiMo bimetallic catalyst

Mechanism of dibenzofuran hydrodeoxygenation on the Ni (1 1 1) surface

Related Author

Bo Zhang

Chuang Zhang

MingquanWei

Hansheng Wang

Xintian Luo

Kaixuan Chen

Benduan Xiao

Xu Zhang

Related Institution

Research Institute of Industrial Catalysis, Zhejiang University of Technology

Guangxi Key Laboratory of Petrochemical Resource Processing and Process Intensification Technology, School of Chemistry and Chemical Engineering, Guangxi University

Guangxi Huayi Energy Chemical Co., Ltd., No. 1 Haitun Rd, Guangxi Zhuang Autonomous Region

State Key Laboratory of Featured Metal Materials and Life-cycle Safety for Composite Structures, School of Chemistry and Chemical Engineering, Guangxi University

School of Energy and Power, Jiangsu University of Science and Technology

⁰