Development of potential catalyst for transformations of CO2 into the valuable products

The electrochemical reduction of CO2 to produce valuable chemicals and fuels holds a significant promise for addressing environmental issues. Recently, there has been considerable interest in doping g-C3N4 in electrochemistry, where the surface structure and electronic states play crucial roles. In this study, we utilized density functional theory (DFT) to examine the catalytic activity of non-metal (NM = B, P, O, and S) doping on g-C3N4 for the CO2 reduction reaction (CO2RR). Our calculations revealed that the non-metal dopants exhibit excellent performance in CO2RR. Notably, in the case of O-C3N4, the primary product observed was HCOOH, with a limiting potential of -0.12 V. For the other C1 products, S-C3N4 yielded major products such as CH2O, CH3OH, and CH4, with a limiting potential of -0.58 V, and CO with a limiting potential of -0.77 V. Our study provides useful insights into designing non-metal-doped g-C3N4 for CO2 reduction reactions.