低碳烷烃无氧芳构化热力学分析及平衡产物分布OA北大核心CSTPCD

Thermodynamic calculations of anaerobic aromatization of light paraffins were conducted.The results showed that at the same temperature,the Gibbs free energy(∆G)of the aromatization reaction decreases as the carbon number in light paraffins increases.Calculations using benzene as the product indicate that the thermodynamic spontaneity of anaerobic aromatization follows the order:butane>propane>ethane>methane.For methane aromatization,the ∆G values for generating benzene homologues vary significantly.At the same temperature,the ∆G for generating benzene homologues increases with the number of methyl groups,and the spontaneous order of product formation is benzene>toluene>xylene>trimethylbenzene.The ∆G increases with the number of side-chain carbons,and the reaction spontaneity order is benzene>toluene>ethylbenzene>propylbenzene.The side reactions of methane anaerobic aromatization mainly include carbon deposition and the formation of small molecules such as ethylene,ethane,propylene,and propane,with minimal thermodynamic impact from temperature changes.When methane is used as the reactant in anaerobic aromatization,equilibrium results in a variety of products in the system.Excluding the carbon deposition reaction,the methane content decreases,and the hydrogen content increases with rising temperature,indicating that higher temperatures favor the forward aromatization reaction.