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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, as one of the main components of biomass, is an important component of bio-oil and has an important application in industrial production.Lignin pyrolysis, liquefaction and biomass production process is accompanied by the lignin pyrolysis, The pyrolysis process has a great help to the preparation of bio-oil.The theoretical study on the pyrolysis process of lignin under high temperature is carried out by using density functional theory method, and the thermodynamic enthalpy change of each step is calculated to determine the initial pyrolysis The pathways are Cα-Cβ and β-O-4 pyrolysis pathways.Further studies have predicted the major products of the cleavage reaction.