Abstract
In this study, the reaction mechanism of CO2 reduction by using Zn under mild hydrothermal condition was investigated by DFT calculation method. Based on the calculation of the transition state, as well as the IRC and HOMO/LUMO, the Zn-H was considered as a key intermediate for the high formate production from CO2. This study provides information on the reaction pathway of metal reduction with the metal hydrogen bond under hydrothermal conditions. The energy diagram showed that the Zn-H has high reducing activity, which induced that the formate was easily produced through hydrothermal reactions. From the viewpoint of energy, in the CO2 reaction system, the HCOO- was easily produced than that in the HCO3 - reaction system. This process provides new concept for the high efficient production of value-added chemicals in the carbon dioxide utilization research area.
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