%0 Journal Article
%T 木质素模型化合物热解机理的理论研究<br>Theoretical studies on pyrolysis mechanism of lignin model compound
%A 胡女丹
%A 任丽蓉
%J 原子与分子物理学报
%D 2016
%X 采用密度泛函理论方法B3LYP/6-31G (d,p)，对β-O-4型木质素二聚体模化物的热解反应机理进行了量子化学理论研究。提出了三种可能的热解反应途径：Cβ-O键均裂的后续反应、Cα-Cβ键均裂的后续反应以及协同反应。计算了各热解反应途径的标准动力学参数，分析了各种主要热解产物的形成演化机理。计算结果表明，β-O-4型模化物中Cβ-O的键离解能最低，其次是Cα-Cβ的。Cβ-O键均裂的后续反应和协同反应路径（3）是主要的反应路径，而Cα-Cβ键均裂的后续和协同反应路径（1）和（2）是热解过程中主要的竞争反应路径。<br>The pyrolysis mechanism of β-O-4 type lignin dimer model compound were theoretically investigated by using density functional theory (DFT) methods at B3LYP/6-31G(d,p) level. Three possible pyrolytic pathways (the subsequent reaction pathways after the homolytic cleavage of Cβ-O bond, the subsequent reaction pathways after the homolytic cleavage of Cα-Cβ bond and the concerted reactions) were proposed. The activation energies of each reaction step were calculated, and the formation mechanism of key products during pyrolysis was analyzed. Calculation results indicate that the homolytic cleavage reaction of Cβ-O bond and concerted reaction pathways (3) are the major reaction channels, and the homolytic cleavage reaction of Cα-Cβ bond and concerted reaction pathways (1) and (2) are the competitive reaction channels in pyrolysis processes.
%K 木质素 β-O-4型二聚体 热解机理 密度泛函理论&lt
%K br&gt
%K lignin β-O-4 type lignin dimer pyrolysis mechanism density functional theory
%U http://jamp.ijournals.cn/jamp/ch/reader/view_abstract.aspx?file_no=15061&flag=1