【作者】 王昆； 满田田； 张建国；

【Author】 Kun Wang1,Tiantian Man2,Jianguo Zhang1 State Key Laboratory of Explosion Science and Technology,Beijing Institute of technology,Beijing,P.R.China 100081

【机构】 北京理工大学爆炸科学与技术国家重点实验室；

【摘要】 <正>本文采用直接动力学方法计算了二聚体Dimer两条释氢途径中6个分解反应的机理和速率常数。在B3LYP/6-311G**水平下,对反应历程中的反应物、过渡态和产物进行结构优化和振动频率分析,并采用内禀反应坐标(IRC)方法获取反应的最小能量路径(MEP),同时在更多还原

【Abstract】 In this study,we first systematically simulated the four-step dehydrogenation for the lithium amidoborane dimer(LiNH2BH3)2 and obtained the rate constants respectively.Density functional theory was used to optimize the molecular structure and ab initio direct kinetics theory was applied to identify dehydrogenation mechanisms.The transition states were confirmed by intrinsic reaction coordinate calculations to ensure our simulation is correct.The Arrhenius equations of the four-step reactions(two ways in all)were obtained at last.The result indicated it will be the dimer for LiNH2BH3 when it was in the decomposed process actually.That was because it needs the lower activation energy for the dehydrogenation than that in the single molecular.The simulation is consistent to the experiment because more and more energy was need with the process reacted step by step.The study provides useful information on the properties and dehydrogenation mechanisms of metal with amidoborane.更多还原