期刊名称：IOP Conference Series: Earth and Environmental Science
印刷版ISSN：1755-1307
电子版ISSN：1755-1315
出版年度：2019
卷号：310
期号：4
页码：1-7
DOI：10.1088/1755-1315/310/4/042007
出版社：IOP Publishing
摘要：In this paper, the thermodynamics on the hydrogénation of phenol as a model compound of bio-oil was simulated based on Gibbs free energy minimization. The reaction system was determined according to the reaction mechanism of the phenol hydrogenation and the effects of reaction conditions on the equilibrium products were studied. The results show that benzene and cyclohexane are easily formed thermodynamically under reaction conditions. For the reaction system of selective hydrogenation of phenol to cyclohexanol, low temperature, high pressure and high molar ratio of hydrogen to phenol can improve the conversion of phenol and the selectivity of cyclohexanol. The optimum thermodynamic conditions for the hydrogenation of phenol to cyclohexanol are as follows: reaction temperature 400-600 K, reaction pressure 3.0-7.0 MPa, molar ratio of hydrogen to phenol 4.0-7.0. The simulation results are compared with the related experimental results.
