南昌工程学院学报Issue(3)：62-65,4.
低压下铁化合物对 CO2催化氢化机理的理论研究
Theoretical analysis of catalytic hydrogenation mechanism of iron complex on CO 2 under low pressure
程珊 1占海艺2
作者信息
- 1. 九江职业大学 信息工程学院，江西 九江 332000
- 2. 南昌工程学院 继续教育学院，江西 南昌 330099
- 折叠
摘要
Abstract
On the basis of previous studies on density functional theory,this paper is going to conduct a theoretical research on the reaction mechanism for the coordinating iron(II)complex(1)functioning as the catalyst in the hydrogenation of carbon dioxide. Complex(1)is the most active ever reported of the cheap alkali catalyst in the hydrogenation of carbon dioxide to produce format,and has the similar activity of noble metal catalyst. In the proposed reaction mechanism,H2 O as cocatalyst reduces the reaction energy barrier and can be regenerated. This reveals the essential role of the H2 O in the catalytic cycle. In addi-tion,the activation energy(18. 86 kcal·mol - 1 )of the H2 O participation is the highest and the base, OH - ,plays an essential role in the catalytic CO2 reduction cycle.关键词
二氧化碳/铁化合物/氢化/催化机理/密度泛函理论Key words
CO2/iron complex/hydrogenation/catalytic mechanism/density functional theory分类
化学化工引用本文复制引用
程珊,占海艺..低压下铁化合物对 CO2催化氢化机理的理论研究[J].南昌工程学院学报,2014,(3):62-65,4.
