| 吡咯型氮快速热解中NH3和HCN生成机理研究 |
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| 引用本文： | 袁帅,李军,陈雪莉,代正华,周志杰,王辅臣.吡咯型氮快速热解中NH3和HCN生成机理研究[J].燃料化学学报,2011,39(11):801-805. |
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| 作者姓名： | 袁帅 李军 陈雪莉 代正华 周志杰 王辅臣 |
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| 作者单位： | Key Laboratory of Coal Gasification of Ministry of Education,East China University of Science and Technology, Shanghai 200237, China |
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| 基金项目： | 国家重点基础研究发展规划(973计划,2010CB227000); 大型气化炉完善化关键技术研究(08DZ1200200); 上海市优秀学科带头人资助计划(08XD1401306) |
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| 摘 要： | 根据煤中吡咯五元环与其他杂环结合形式的不同，选择五种典型的吡咯型氮杂环结构作为考察对象，利用量子化学计算方法对吡咯型氮杂环及其热解中间产物中各键的Mayer键级进行了计算。通过对比Mayer键级的相对大小对分子结构中最易发生断裂的键进行判断，进而分析了吡咯型氮热解时NH3和HCN的生成机理。通过计算结果表明，热解时吡咯型氮以-NH和-NH2自由基的形式逸出，并主要转化为NH3；氮的逸出过程因吡咯环与芳环结合方式的不同而存在差异。为验证计算结果，利用滴落式高频炉热解装置对吡咯和咔唑两种模型化合物进行了快速热解实验。结果表明，吡咯和咔唑热解时NH3和HCN均有生成，NH3是主要的含氮气体污染物。计算所得的结论在一定程度上得到了实验结果的支持。
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| 关 键 词： | 煤 热解 吡咯 氮 模型化合物 量子化学 |
| 收稿时间： | 2011-01-16 |
Study on NH_3 and HCN formation mechanisms during rapid pyrolysis of pyrrolic nitrogen |
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| YUAN Shuai,LI Jun,CHEN Xue-li,DAI Zheng-hua,ZHOU Zhi-jie,WANG Fu-chen.Study on NH_3 and HCN formation mechanisms during rapid pyrolysis of pyrrolic nitrogen[J].Journal of Fuel Chemistry and Technology,2011,39(11):801-805. |
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| Authors: | YUAN Shuai LI Jun CHEN Xue-li DAI Zheng-hua ZHOU Zhi-jie WANG Fu-chen |
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| Institution: | YUAN Shuai,LI Jun,CHEN Xue-li,DAI Zheng-hua,ZHOU Zhi-jie,WANG Fu-chen (Key Laboratory of Coal Gasification of Ministry of Education,East China University of Science and Technology,Shanghai 200237,China) |
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| Abstract: | 5 typical pyrrolic-nitrogen compounds were chosen as the investigating objects according to the different pyrrole cycle combination forms with other heterocycles in coal.The Mayer bond orders of these 5 pyrrolic-nitrogen compunds and their intermediate pyrolysis products were calculated.By comparing the Mayer bond orders,the bonds cracking during pyrolysis were deduced,and NH3 and HCN formation mechanisms during pyrrolic-N pyrolysis were analyzed consequently.The results show that the pyrrolic-nitrogen is r... |
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| Keywords: | coal pyrolysis pyrrole nitrogen model compound quantum chemistry |
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