MH^+(M=Fe,Co,Ni)催化二氧化碳的氢化反应

MH^+( M=Fe,Co,Ni)-catalyzed Hydrogenation of Carbon Dioxide

在密度泛函理论的B3LYP水平下计算了MH^+(M=Fe,Co,Ni)催化二氧化碳的氢化反应.研究表明,氢转移至C上要比转移至O上容易得多.探讨不同泛函方法对反应的影响,从CCSD(T)的计算结果可见,与Co H^+和Ni H^+相比,Fe H^+对H转移至C上的活性较高.电子结构分析表明,反应过程中氢转移为氢负离子转移.

Density functional theory（ DFT） method at B3 LYP level was conducted on the reaction of MH^＋（ M=Fe,Co,Ni）-catalyzed hydrogenation of carbon dioxide. The results show that hydrogen transfer to C is much easier than to O. The effect of DFT methods was also explored. Fe H^＋has higher reactivity than Co H^＋and Ni H^＋on hydrogen transfer to C according to the coupled cluster theory CCSD（ T） calculations. Electronic structure analysis demonstrates hydrogen transfer reaction process is hydride transfer.