煤中吡咯型和吡啶型氮热解稳定性研究  

Quantum chemical study of the pyrolysis stability of pyrrolic nitrogen and pyridinic nitrogen in coal

作　　者：刘海明[1] 张军营[1] 郑楚光[1] 孟韵[1] 

机构地区：[1]华中科技大学煤燃烧国家重点实验室,湖北武汉430074

出　　处：《华中科技大学学报（自然科学版）》2004年第11期13-15,共3页Journal of Huazhong University of Science and Technology(Natural Science Edition)

基　　金：国家重点基础研究发展规划资助项目 (G19990 2 2 2 12 );国家自然科学基金资助项目 (5 0 176 0 19)

摘　　要：运用Gaussian98程序 ,采用密度泛函法 ,在 6 311++G(2d ,2 p)基组水平上 ,对吡咯型氮和吡啶型氮这两种煤中氮的主要存在形态在热解过程中可能产生的自由基进行了量子化学理论计算 ,通过对这几种自由基热裂解反应的活化能的比较 ,表明吡啶型氮较吡咯型氮稳定 。With the help of Gaussian98, by multiple DFT methods at the 6-311++G (2d,2p) level, the free radicals produced in the pyrolysis of pyrrolic and pyridinic groups were calculated based on quantum chemistry. By comparing the calculation result, it could be seen that pyrrolic nitrogen was less stable than pyridinic nitrogen, so it released earlier than pyridinic nitrogen during pyrolysis.

关 键 词：吡咯型氮 吡啶型氮 热解 自由基 

分 类 号：TK16[动力工程及工程热物理—热能工程]