Reduction and regeneration of CO۲ gas by single and double-cavity defective graphenes doped with transition metals

Scientists have always been interested in designing catalysts for the recovery of CO۲ 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 SV۱G and SV۲G and DV۱G and DV۲G. The transfer of an electron to a linear CO۲ molecule is undesirable, but some nano-catalysts have the ability to adsorb CO۲ in a curved manner. Maximum CO۲ adsorption energy was observed in Fe@SV۱G, Fe@SV۲G, Fe@DV۱G, Fe@DV۲G and Cu@DV۱G nanosheets which shows that these nanostructures have a significant interaction and stronger chemical adsorption with the CO۲ molecule and they have the ability to activate CO۲ to reduce it. Furthermore, the energy gap changes (ΔEg = ۲۴.۶۴%) demonstrate that CO۲ can be detected by the Zn@SV۲G nanostructure. So the utilization of mono-atomic catalysts, along with the influence of metal M and modification of defective graphene base, presents endless possibilities for the development of novel catalysts that exhibit high selectivity and efficiency in reducing CO۲.

کلیدواژه ها:

Mono-atomic catalysts ، transition metals ، CO۲ reduction ، density functional theory (DFT)