| 煤中吡啶型氮热解机理的量子化学研究 |
| |
| 引用本文： | 刘海明,张军营,郑楚光,王春梅.煤中吡啶型氮热解机理的量子化学研究[J].煤炭转化,2004,27(2):19-22. |
| |
| 作者姓名： | 刘海明 张军营 郑楚光 王春梅 |
| |
| 作者单位： | 煤燃烧国家重点实验室,华中科技大学,430074,武汉 |
| |
| 基金项目： | 国家自然科学基金资助项目 ( 4 0 2 72 0 71) |
| |
| 摘 要： | 用密度泛函 ( DFT)方法 ,在 UB3LYP/6- 31 G( d)水平上研究了煤中吡啶型氮的热解机理 ,对热解过程中由于官能团周围环境的不同而形成的三类吡啶自由基进行了量子化学计算 ,通过对键的 Mulliken布居数等计算结果的分析 ,分别得到了这三类自由基的热解途径 .并优化得到了反应物、中间体和产物的几何构型 .计算结果表明 ,吡啶型氮主要是以 HCN的形式释放出来的 .NH3 是 HCN二次反应的产物 .
|
| 关 键 词： | 吡啶型氮 自由基 热解 Mulliken布居数 |
| 修稿时间： | 2004年1月10日 |
QUANTUM CHEMICAL STUDY ON THE PYROLYSIS OF PYRIDINIC NITROGEN FUNCTIONALITIES IN COAL |
| |
| Liu Haiming,Zhang Junying,Zheng Chuguang and Meng Yun.QUANTUM CHEMICAL STUDY ON THE PYROLYSIS OF PYRIDINIC NITROGEN FUNCTIONALITIES IN COAL[J].Coal Conversion,2004,27(2):19-22. |
| |
| Authors: | Liu Haiming Zhang Junying Zheng Chuguang and Meng Yun |
| |
| Affiliation: | Liu Haiming Zhang Junying Zheng Chuguang and Meng Yun* |
| |
| Abstract: | The pryolysis mechanisms of pyridinic nitrogen in coal have been investigated using density functional theory(DFT) UB3LYP/6-31G(d) in this paper.Three types of pyridinic free radicals which were produced in the pyrolysis process of pyridinic nitrogen functionalities were studied by quantum chemistry calculation.Comparing the Bond Mulliken population,we found which bond was the initial bond for pyrolysis and then we got the intermediate.Based on our calculation,mechanisms of pyrolysis of pyridinic nitrogen in coal were proposed and discussed.The results show that pyridinic nitrogen is released in the form of HCN,NH 3 is the result from secondary reaction of HCN. |
| |
| Keywords: | pyridinic nitrogen free radical pyrolysis Mulliken population |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
