Investigating the role of transition metals of Zn, Fe and Cu and the basis of single and double-cavity defective graphenes in the regeneration of CO ₂ gas

Scientists have always been interested in designing catalysts for the recovery of CO2 gas. This article focuses on the use of mono-atomic catalysts, specifically examining the impact of metal M (Fe, Cu and Zn), as well as changes to the base structure of single-cavity (SV1G and SV2G) and double-cavity defective graphenes. According to this study, the transfer of an electron to a linear CO2 molecule is undesirable, but some nanocatalysts have the ability to adsorb CO2 in a curved manner. Maximum CO2 adsorption energy was observed in Fe@SV1G, Fe@SV2G, Fe@DV1G, Fe@DV2G and Cu@DV1G nanosheets (−0.269, −0.269, −1.241, −0.924 and −0.733 eV, respectively) which shows that these nanostructures have a significant interaction and stronger chemical adsorption with the CO2 molecule and they have the ability to activate CO2 to reduce it. Furthermore, the energy gap changes (ΔEg = 24.64%) demonstrate that CO2 can be detected by the Zn@SV2G nanostructure. So the utilisation of mono-atomic catalysts, along with the influence of metal M (Fe, Cu and Zn) and modification of defective graphene base, presents endless possibilities for the development of novel catalysts that exhibit high selectivity and efficiency in reducing CO2.