木质素二聚体模型物裂解历程的理论研究

Theoretical Study on the Pyrolysis Process of Lignin Dimer Model Compounds

木质素作为生物质的主要成分之一,是生物油的重要组分,在工业生产中有着重要的应用.生物质高温裂解液化制备生物油的过程伴随着木质素的裂解,因此研究木质素高温裂解历程,对生物油的制备有很大的帮助.利用密度泛函方法对木质素在高温条件下的裂解历程进行理论研究,并通过对各步反应的热力学焓变计算,确定了初次裂解的路径为Cα—Cβ和β-O-4热裂解路径.根据进一步的研究预测了裂解反应的主要产物.

Lignin, which is one of main components in biomass and important component ofbio-oil, has an important application in industry. In this work, the pyrolysis processes of lignin at high temperature were studied with the aid of DFT methods. B3LYP method was used in order to estimate the theoretical pathways and equilibrium composition of the reaction products of biomass thermochemical conversion processes （pyrolysis）. The results of our calculations show that the Cα--Cβ and β-O-4 pathways are the main cleavage modes.