New insights into highly efficient reduction of CO2 to formic acid by using zinc under mild hydrothermal conditions: a joint experimental and theoretical study

Abstract

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.