New Insights into Highly Efficient Reduction of CO2to Formic Acid by Using Zinc under Mild Hydrothermal Conditions: a Joint Experimental and Theoretical Study

We report here a theoretical study with quantum chemical calculations based on experimental results to understand highly efficient reduction of CO2 to formic acid by using zinc under hydrothermal conditions. Results showed that zinc hydride (Zn-H) is a key intermediate species in the reduction of CO2 to formic acid, which demonstrates that the formation of formic acid is through an SN2-like mechanism.