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中文摘要：
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.
英文摘要：
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.
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