Thermodynamic Analysis on Hydrogenation Process of Phenol of Bio-oil Model Compound

In this paper, the thermodynamics on the hydrogenation 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.