| 高密度燃料三环戊二烯加氢反应历程 |
| |
| 引用本文： | 王磊,邹吉军,孔京,张香文,王莅,米镇涛.高密度燃料三环戊二烯加氢反应历程[J].化工学报,2009,60(4):912-917. |
| |
| 作者姓名： | 王磊 邹吉军 孔京 张香文 王莅 米镇涛 |
| |
| 作者单位： | 天津大学化工学院，绿色合成与转化教育部重点实验室，天津 300072 |
| |
| 基金项目： | 教育部博士点新教师基金项目(200800561011) |
| |
| 摘 要： | 三环戊二烯(TCPD)的加氢产物是具有重要应用价值的高密度碳氢燃料，本文对三环戊二烯的加氢反应过程进行了研究。采用气质联用、红外光谱和核磁共振对加氢产物进行表征，发现在加氢反应中TCPD的降冰片烯(NB)双键首先被饱和，生成中间产物 12,13-二氢三环戊二烯(12,13-DHTCPD)，残留的环戊烯 (CP)双键需要在更高的温度和氢压下反应生成四氢三环戊二烯(THTCPD)，即反应按照TCPD→12,13-DHTCPD→THTCPD的途径进行。利用密度泛函理论中的B3LYP/6-31G*方法对加氢过程进行模拟，证实TCPD中NB双键比CP双键更活泼，反应活性更高，并且NB双键加氢产物比CP双键加氢产物在热力学上更稳定，因此反应中NB双键优先反应，从理论上证实了实验结果。研究为三环戊二烯的两段加氢工艺提供了理论依据。
|
| 关 键 词： | 三环戊二烯 加氢 反应途径 密度泛函计算 高密度燃料 |
| 收稿时间： | 2008-9-4 |
| 修稿时间： | 2008-12-23
|
Hydrogenation of tricyclopentadiene to prepare high-energy-density fuel:reaction pathway |
| |
| WANG Lei,ZOU Jijun,KONG Jing,ZHANG Xiangwen,WANG Li,MI Zhentao.Hydrogenation of tricyclopentadiene to prepare high-energy-density fuel:reaction pathway[J].Journal of Chemical Industry and Engineering(China),2009,60(4):912-917. |
| |
| Authors: | WANG Lei ZOU Jijun KONG Jing ZHANG Xiangwen WANG Li MI Zhentao |
| |
| Affiliation: | Key Laboratory for Green Chemical Technology of Ministry of Education;School of Chemical Engineering and Technology;Tianjin University;Tianjin 300072;China |
| |
| Abstract: | The hydrogenated product of tricyclopentadiene (TCPD) is a potential high-energy-density fuel.The hydrogenation pathway of TCPD was investigated to understand the reaction process.The reaction intermediate and final products were characterized by using GC-MS, IR, 1H NMR and 13C NMR.The double bond in norbornene ring (NB bond) of TCPD was easily saturated at a low temperature, and an intermediate 12,13-dihydrotricyclopentadiene (12,13-DHTCPD) was formed.Higher temperature and hydrogen pressure were required ... |
| |
| Keywords: | tricyclopentadiene hydrogenation reaction pathway density functional theory calculation high-energy-density fuel |
| 本文献已被 CNKI 万方数据 等数据库收录！ |
| 点击此处可从《化工学报》浏览原始摘要信息 |
|
点击此处可从《化工学报》下载全文 |
