摘要
采用密度泛函理论(DFT)的B3LYP方法对Ti_2^+活化环己烷的同面脱氢机理进行理论计算,分别得到反应中涉及到的驻点、优化构型及相关的构型参数,并简单绘制了反应势能图,从而对反应机理进行详细的分析。对环己烷与Ti_2^+反应的同面脱氢机理进行研究,研究结果表明环己烷与Ti_2^+的同面脱氢过程中三次脱氢机理相似,反应发生在混合势能面上,最终产物是二、四重态的混合物,且放热分别为54.85、28.74 k J/mol。
The mechanism of Ti2^＋ catalyzed cyclohexane dehydrogenation has been studied by the B3LYP level of density functional theory （DFF）. The stagnation point, optimizing configuration and related parameters are obtained, and the reaction potential energy is drawn, and the reaction mechanism is analyzed in detail. The same - face dehydrogenation mechanism of cyclohexane catalyzed by Ti2^＋ is studied, the resuits show that every molecular dehydrogenation mechanism of the same - face dehydrogenation is similar, and the reaction proceed in mixed potential energy surface, final product is mixtures of doublet, quartet state ,which is exothermic by 54.85 kJ/mol for the doublet and 28.74 kJ/mol for the quartet states.
出处
《河南化工》
CAS
2016年第5期33-38,共6页
Henan Chemical Industry
