The reaction mechanism of carbon dioxide hydrogenation on the Cu alkoxide functional on the metal organic framework was investigated by density functional theory. In order to demonstrate the efficiency of Cu-MOF-5, the reaction in the bare system was considered for comparison. The reaction was proposed to be two steps of hydrogenation. First, the CO2 was firstly hydrogenated to form the formate intermediate with the activation energy of 24.1kcal/mol. Subsequently, the formate intermediate was secondly hydrogenated to produce formic acid as the product of the reaction. The activation energy of this step was calculated to be 20.9 kcal/mol. For the bare system, the hydrogenation of CO2 occurred in the single step with the reaction barrier of 73.1kcal/mol which was much higher than that of the Cu-MOF-5 system. Therefore, it can be suggested that the Cu alkoxide functional on MOF-5 might be a good candidate material for using as a catalyst for the carbon dioxide hydrogenation reaction.

Structure and reaction mechanism of CO<sub>2</sub> hydrogenation to formic acid over copper alkoxide functionalization in metal-organic frameworks

244th National Meeting (2012)

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Structure and reaction mechanism of CO2 hydrogenation to formic acid over copper alkoxide functionalization in metal-organic frameworks

Structure and reaction mechanism of CO₂ hydrogenation to formic acid over copper alkoxide functionalization in metal-organic frameworks