摘要
运用密度泛函理论B3LYP方法,对C、O、H采用6-311+G(2d, p)基组,分别计算研究了CO/CO_(2)合成甲醇反应的微观机理,优化了各反应物、中间体和过渡态的构型特征,用频率分析方法和内禀反应坐标方法对过渡态进行了验证,同时对比了CO和CO_(2)羰基化合成甲醇的能垒。结果表明,CO/CO_(2)羰基化合成甲醇反应中CO_(2)相比较CO更容易发生,在反应过程中同时还存在CO与CO_(2)之间的转化过程。
The CO/CO_(2)carbonylation to methanol was investigated by using B3LYP level of density functional theory with the 6-311+G(2d,p)basis set for C,H and O.The geometries for the reactants,the transition states and the products were completely optimized.All the transition states were verified by the vibrational analysis and the internal reaction coordinate calculations.At the same time,the energy barrier of CO/CO_(2)carbonylation to methanol was compared.The results showed that CO/CO_(2)carbonylation to methanol was more likely to occur than CO_(2),and there was also a conversion process between CO and CO_(2)during the reaction.
作者
成莉燕
燕鹏华
慕红梅
CHENG Li-yan;YAN Peng-hua;MU Hong-mei(Department of Metallurgical Engineering,Lanzhou Resources and Environment Voc-Tech College,Gansu Lanzhou 730021;Lanzhou Petrochemical Research Center,Gansu Lanzhou 730060,China)
出处
《广州化工》
CAS
2021年第22期5-8,11,共5页
GuangZhou Chemical Industry
基金
兰州资源环境职业技术学院校级横向课题项目:合成氨联产甲醇工艺隐患分析及解决方案(HX-2020-1)
兰州资源环境职业技术学院校级科研项目:CO_(2)加氢合成甲醇的理论研究(Y2019C-02)。
关键词
羰基化
甲醇
密度泛函理论
carbonylation
methanol
density functional theory
