摘要
采用密度泛函理论(DFT)下的B3LYP方法计算研究了Cr_2^+活化环己烷的同面脱氢反应机理.计算结果表明,Cr_2^+催化环己烷同面脱氢首先活化环己烷的C-H键,进而发生氢原子的转移和氢分子消除.Cr_2^+与环己烷的脱氢反应是在低自旋态势能面上进行的一个无势垒的放热反应,三分子脱氢反应机理相似,整个脱氢反应放热74.67kcal·mol^(-1).
The dehydrogenation reaction mechanism of cyclohexane catalyzed by dimer cluster Cr2^＋is studied at the B3LYP level of density functional theory. Calculations show that Cr2^＋catalyzes cyclohexane dehydrogenation leading to the C-H bond of cyclohexane could be activated firstly, then occurs the transfer of hydrogen atoms and the elimination of H2. The reaction takes place more easily along the low-spin potential energy surface and is a low-barrier or even barrier-free transformation, and the mechanism of three molecular dehydrogenation is similar, the exothermicity of the whole reaction is 74.67kcal·mol^-1.
出处
《兰州文理学院学报（自然科学版）》
2017年第2期42-46,94,共6页
Journal of Lanzhou University of Arts and Science(Natural Sciences)
基金
河西学院青年基金项目(QN2C15-17)
