Molecular reaction kinetics model for the hydrodeoxygenation of low boiling point phenolic compounds in coal tar with Ni–Ce/SiO2 catalysts

Abstract

In this study, 27 groups of hydrogenation experiments were carried out in a single-tube fixed-bed reactor using 9 phenolic compounds extracted from coal tar (fraction before 240 °C) as raw materials. Based on the experimental results, a set of molecular reaction kinetics model which involve 21 compounds and 33 chemical reactions was established. In this paper, the Runge–Kutta method was used to solve the dynamic equations, and the BFGS algorithm (a quasi-Newton optimization algorithm) is used to optimize the parameters of the dynamic model. The whole calculation process was completed on MATLAB software. The experimental results show that the maximum error of the model for predicting phenolic, unsaturated hydrocarbon and saturated hydrocarbon content in products is less than 5%, while the maximum error for predicting single substance is less than 10%. It could be calculated that the optimum temperature for hydrodeoxygenation of phenolic compounds is 633 K, which aims to retain aromatic hydrocarbons.