半纤维素模型化合物热解机理的理论研究

黄金保 吴隆琴 童红 刘朝 贺超 潘贵英

引用本文: 黄金保, 吴隆琴, 童红, 刘朝, 贺超, 潘贵英. 半纤维素模型化合物热解机理的理论研究[J]. 燃料化学学报, 2016, 44(08): 911-920. shu
Citation:  HUANG Jin-bao, WU Long-qin, TONG Hong, LIU Chao, HE Chao, PAN Gui-ying. Theoretical study on thermal degradation mechanism of hemicellulose model compound[J]. Journal of Fuel Chemistry and Technology, 2016, 44(08): 911-920. shu

半纤维素模型化合物热解机理的理论研究

    通讯作者: 贺超
  • 基金项目:

    国家自然科学基金(51266002) 

    贵州省教育厅自然科学研究招标项目(黔教科研发[2013]405号) 

    低品位能源利用技术及系统教育部重点实验室开放基金(LLEUTS-201303)资助 

摘要: 针对半纤维素模型化合物4-O-甲基葡萄糖醛酸的热解,提出了六种可能的反应路径,对各种反应路径中的反应物、产物、中间体和过渡态的结构进行了几何结构全优化,计算了各步反应的标准动力学参数。结果表明,4-O-甲基葡萄糖醛酸热解时,首先通过分子内的氢原子转移发生开环反应而形成链状中间体,然后中间体进一步分解,主要产物是甲醇、乙醇醛、2-羟基-3-甲氧基丁醛酸、乙二醛和2-羟基丁醛酸等;主要的热解竞争产物是甲酸、CO2、CO、4-羟基-3-丁烯酮和甲基乙烯醚等。在半纤维素的热解中,CO2是通过不饱和反应物或中间体脱羧基反应而形成,乙酸则是通过脱O-乙酰基反应而形成。

English

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  • 收稿日期:  2016-03-24
  • 网络出版日期:  2016-05-06
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