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苯低压热解的光电离质谱和动力学模型

ISSN号：1674-0068
期刊名称：《化学物理学报》
时间：0
分类：O6[理学—化学]
作者机构：[1]中国科学技术大学国家同步辐射实验室,合肥230029, [2]中国科学技术大学火灾科学国家重点实验审,合肥230026
相关基金：This work is supported by the National Natu- ral Science Foundation of China （No.51106146 and No.51036007）, China Postdoctoral Science Foundation （No.20100480047 and No.201104326）, Chinese Univer- sities Scientific Fund （No.WK2310000010）, and Chinese Academy of Sciences.

作者：杨玖重[1,2], 赵龙[1], 蔡江淮[1], 齐飞[1,2], 李玉阳[2]

关键词：苯, 低压热解, 多环芳烃形成, 同步辐射真空紫外光电离质, 谱, 动力学模型, Benzene, Low-pressure pyrolysis, PAH formation, Synchrotron vacuum ultra-violet photoionization mass spectrometry, Kinetic model

中文摘要：

研究苯在30Torr 和1360-1820K下的热解过程．利用同步辐射真空紫外光电离质谱技术对热解产物进行了检测，并对其随温度变化的摩尔分数曲线进行了测量．建立了一个低压苯热解动力学模型，并结合生成速率分析展示了燃料分解和芳烃生长过程中的主要反应网络．结果显示举的分解主要通过氢提取反应生成苯基进行，部分通过单分子解离反应生成丙炔基或苯基进行，并终止于乙炔、丁二炔及1，3，5-己三炔等具有高热稳定性的聚炔烃类物种的生成．此外，低压苯热解中的芳烃生长过程起始于苯和苯基，并主要受到偶数碳增长机理控制．这是由于奇数碳增长机理所依赖的C5和C7物种在低压苯热解中很难生成．

英文摘要：

Pyrolysis of benzene at 30 Torr was studied from 1360 K to 1820 K in this work. Synchrotron vacuum ultraviolet photoionization mass spectrometry was employed to detect the pyroly- sis products such as radicals, isomers and polycyclic aromatic hydrocarbons, and measure their mole fraction profiles versus temperature. A low-pressure pyrolysis model of benzene was developed and validated by the experimental results. Rate of production analysis was performed to reveal the major reaction networks in both fuel decomposition and aromatic growth processes. It is concluded that benzene is mainly decomposed via H-abstraction reaction to produce phenyl and partly decomposed via unimolecular decomposition reac- tions to produce propargyl or phenyl. The decomposition process stops at the formation of acetylene and polyyne species like diacetylene and 1,3,5-hexatriyne due to their high thermal stabilities. Besides, the aromatic growth process in the low-pressure pyrolysis of benzene is concluded to initiate from benzene and phenyl, and is controlled by the even carbon growth mechanism due to the inhibited formation of C5 and C7 species which play important roles in the odd carbon growth mechanism.

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