期刊论文

DFT Simulation on Decomposition of Platinum-Catalyzed Hydrazine

中文

核科学与工程

0258-0918

2020

40

2

333-340

10.3969/j.issn.0258-0918.2020.02.022

国家自然科学基金资助项目（11575078）； 湖南省研究生科研创新项目重点资助项目（CX20190713）；

本校为第一机构

采用杂化泛函B3LYP对溶液环境Pt催化N_2H_4分解过程中N-N断键、N-H断键过渡态结构进行模拟计算和IRC验证,并对反应物、产物等结构进行了几何优化。结果表明:得到了中性、酸性溶液条件下N-N断键以及N-H断键过渡态结构及其热力学数据;酸性条件有利于N-N断键,随着溶液酸性增强,N-N断键越容易;N原子上的H原子会被H_2O吸引而偏转,导致酸性条件N-N断键过渡态结构发生变化;酸性溶液中N-H断键受到H~+抑制影响较大,能垒与中性溶液相比有大幅度升高,且会发生N-H断键逆反应。

Hybrid functional B3LYP was used to simulate and IRC verify the transition state structures of N-N and N-H bond breaking in decomposition of N_2H_4catalyzed by Pt in solution environment.The structures of reactants and products were geometrically optimized.The results show that:The thermodynamic data of N-N and N-H bond breaking transition states in neutral and acidic solution were obtained.Acidic conditions were favorable for N-N bond breaking,and the more acidic the solution was,the easier it was for N-N bond breaking.H atom on N atom will be attracted by H_2O then deflected,leading to the c...