双功能催化剂上四氢萘加氢裂化生成单环芳烃的反应网络研究

Conversion of LCO (light cycle oil) to BTX (benzene, toluene, and xylene) is an economically valuable method for refineries. However, this approach still faces difficulties as the main reactions are not clearly understood. Here we study the detailed hydrocracking pathway of typical reactants, 1-methylnaphthalene and tetralin, through molecular simulations and experiments to improve our understanding of the conversion process of LCO to BTX. Molecular simulations demonstrate that the rate-determining step is the isomerization pathway of six-membered ring to five-membered ring in tetralin as its activation energy (ΔEa) is the highest among all the reactions and the order of ΔEa of reactions is isomerization > ring-opening ≈ side-chain cleavage. The results of experiments show that with the increase in reaction depth, i.e., through a high temperature (350 – 370 °C) and low LHSV (4.5 – 6.0 h?1), isomerization, ring-opening, and side-chain  cleavage reactions occurred, thus improving the selectivity and yield of alkyl aromatics.

Tetralin Hydrocracking Reaction Network to Single Ring Aromatics on Bifunctional Catalysts

Conversion of LCO (light cycle oil) to BTX (benzene, toluene, and xylene) is an economically valuable methodfor refineries. However, this approach still faces difficulties as the main reactions are not clearly understood. Here we studythe detailed hydrocracking pathway of typical reactants, 1-methylnaphthalene and tetralin, through molecular simulationsand experiments to improve our understanding of the conversion process of LCO to BTX. Molecular simulationsdemonstrate that the rate-determining step is the isomerization pathway of six-membered ring to five-membered ring intetralin as its activation energy (ΔEa) is the highest among all the reactions and the order of ΔEa of reactions is isomerization> ring-opening ≈ side-chain cleavage. The results of experiments show that with the increase in reaction depth, i.e., througha high temperature (350 – 370 °C) and low LHSV (4.5 – 6.0 h?1), isomerization, ring-opening, and side-chain cleavagereactions occurred, thus improving the selectivity and yield of alkyl aromatics.