2,6-二甲氧基苯酚热解机理研究  

Mechanism Study of 2,6-Dimethoxyphenol Pyrolysis

作　　者：戴贡鑫 王冠宇 王凯歌[1] 朱玲君[1] 王树荣[1] Dai Gongxin;Wang Guanyu;Wang Kaige;Zhu Lingjun;Wang Shurong(State Key Laboratory of Clean Energy Utilization,Zhejiang University,Hangzhou 310027,China)

机构地区：[1]浙江大学能源清洁利用国家重点实验室,杭州310027

出　　处：《燃烧科学与技术》2020年第6期501-506,共6页Journal of Combustion Science and Technology

基　　金：国家杰出青年科学基金资助项目(51725603);国家自然科学基金创新研究群体项目(51621005).

摘　　要：利用微型热解实验研究和量子化学密度泛函理论计算研究木质素紫丁香基单元2,6-二甲氧基苯酚热解反应机理.研究表明,2,6-二甲氧基苯酚在热解过程中除了发生脱甲基反应、甲氧基重排反应和脱甲氧基反应,还与甲基自由基发生了二次反应.理论计算发现,2,6-二甲氧基苯酚的热解起始于均裂脱甲基反应.生成的自由基会诱导脱甲氧基和甲氧基重排反应.甲基自由基可加成到2,6-二甲氧基苯酚的2号碳上,通过甲氧基自由基的解离生成甲基酚类.甲基酚类可进一步与其他自由基反应生成乙基酚类.The pyrolysis mechanism of the syringyl unit in lignin(2,6-dimethoxyphenol)was investigated in this paper by a micro pyrolysis experiment and calculations based on the density functional theory(DFT)of quantum chemistry.Experimental results showed that demethylation,demethoxylation and methoxyl rearrangement as well as the secondary reactions with methyl radical occurred during pyrolysis.According to theoretical calculations,it was found that the pyrolysis reactions of 2,6-dimethoxyphenol were initiated via the homolytic demethylation.As a result,the demethoxylation and methoxyl rearrangement reactions were induced by the formed radicals.The methyl radical could further add to C2 in 2,6-dimethoxyphenol,followed by the dissociation of methoxyl radical to form methyl phenols,which could further react with other radicals to produce ethyl phenols.

关 键 词：生物质 木质素 热解机理 量子化学计算 

分 类 号：TK6[动力工程及工程热物理—生物能]