Simulating the coal tar hydrodeoxygenation reaction process based on three perspectives: deoxygenation, hydrogenation, and cracking

Abstract

This paper presents a reaction kinetics model for analyzing the coal tar hydrodeoxygenation process from the perspectives of deoxygenation, hydrogenation, and cracking. The model is established based on the data from 24 sets of coal tar hydrotreatment experiments performed at different temperatures, pressures, and liquid hourly space velocity (LHSV) in a fixed-bed reactor. In the established model, the reaction kinetics equations, mass transport equations, and property calculation equations are coupled and solved simultaneously. This model can predict the distribution of H₂ partial pressure, H₂O partial pressure, and the concentrations of oxygen-containing compounds, aromatics, and cycloalkanes along the reactor axis, under different conditions (temperature, pressure, and space velocity). The validation experiments show that the model's prediction error for hydrodeoxygenation reaction product concentration is no more than 1.1%, for hydrogenation reaction product concentration is within 6.5%, and for cracking reaction product concentration is within 8.5%.