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,H2O as cocatalyst reduces the reaction ...
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