Theoretical Insight on Highly Efficient Electrocatalytic CO2 Reduction Reaction of Monoatom Dispersion Catalyst (Metal-Nitrogen-Carbon)

Abstract

With the development of the economy, the greenhouse effect is becoming more and more serious, and the culprit is elected as carbon dioxide, so it is urgent to find an effective way to alleviate the greenhouse effect. The carbon dioxide electrochemical reduction reaction (CO2RR) can realize the resource conversion of carbon dioxide, which is the key technology to realize the natural “carbon cycle” and alleviate many environmental problems caused by excessive carbon dioxide emissions. Due to the excellent performance of metal nitrogen-doped carbon catalysts (M-N-C catalysts), in this letter, we choose M-N-C catalysts (M = a series of transition metals) to conduct a series of studies. We used the PBE method of density functional theory (DFT) to conduct a detailed study on the changes of the electroreduction of CO2 on M-N-C (M = Fe/Ni/Cu/Zn/Ru/Rh/Pd/Ag/Cd/Os/Ir/Pt/Au) catalysts, compare the catalytic performance of the selected nitrogen-doped metal carbon catalyst, and focus on simulating the mechanism of various CO2 electrochemical reduction reactions. The research points out that M-N-C (M = Ir) catalysts have good performance in catalyzing the reduction of carbon dioxide into carbon products with economic value, especially methane and methanol, and multicarbon products such as ethanol.