通过使用密度泛函理论（DFT）的相关研究，对催化二氧化碳氢化 Fe - PNP（2，6-二（二叔丁基磷甲基）-吡啶）配位的铁（II）化合物 trans -[（tBu - PNP）Fe（H）2（CO）]（1）的反应机理进行了理论研究.化合物1是目前报道的催化二氧化碳氢化生成甲酸盐的活性最高的廉价碱金属催化剂，并且与已知的贵金属催化剂有相似的活性.在提出的反应机理中，由于水的参与降低了反应能垒并能重新得到，而被认为是助催化剂参与反应，因此水在整个反应过程中非常重要.另外，水的参与这一过程中的活化能（18.86（kcal·mol -1））是整个循环体系中最高的，并且碱（OH -）在二氧化碳的催化还原循环体系中起非常重要的作用.%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.
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