Pyrolysis of n-butane investigated using synchrotron threshold photoelectron photoion coincidence spectroscopy
Pyrolysis of n-butane investigated using synchrotron threshold photoelectron photoion coincidence spectroscopy
复制标题
使用同步加速器阈值光电子光离子符合光谱研究正丁烷的热解
DOI：
10.1039/c7ra03990e
复制
发表时间：
2017
期刊：
影响因子：
3.9
通讯作者：
Zhang Weijun
中科院分区：
文献类型：
--
作者：
Tang Xiaofeng;Lin Xiaoxiao;Zhu Yupeng;Wu Xiangkun;Wen Zuoying;Zhang Lidong;Liu Fuyi;Gu Xuejun;Zhang Weijun
本文介绍了在合肥同步加速器的闪速热解微反应器与阈值光电子光离子符合谱(TPEPICO)的耦合研究正丁烷的热分解。利用TPEPICO飞行时间质谱图和质量选择阈值光电子能谱(TPES)对热解过程中的主要产物进行了表征。观察了CH3、C2H5和C3H6产物的TPE的振动结构，测量了它们的电离能，并与文献数据进行了比较，令人满意。此外，利用高水平量子化学计算了分解过程中的势能面，识别出了几种过渡态。并对正丁烷的热解机理进行了详细的讨论和揭示。
We present here the coupling of a flash pyrolysis micro-reactor with threshold photoelectron photoion coincidence (TPEPICO) spectroscopy at Hefei synchrotron to investigate thermal decomposition of n-butane. Primary products in the pyrolysis were determined with TPEPICO time-of-flight mass spectra and mass-selected threshold photoelectron spectra (TPES). Vibrational structures in the TPES of the CH3, C2H5 and C3H6 products were observed and their ionization energies were measured and compared satisfactorily to literature data. Moreover, the potential energy surface involved in the decomposition was calculated by using high-level quantum chemistry and several transition states were recognized. Then the detailed mechanisms of the pyrolysis of n-butane have been discussed and revealed.