Exploring the adsorption mechanism of a CO₂ molecule in graphene and graphene oxide structures employing DFT

In this research, we present a theoretical interpretation of the adsorption mechanism of a CO₂ molecule in graphene and graphene oxide (GO) structures, which were previously proposed, via DFT with hybrid functional B3LYP, obtaining the global reactivity indexes, the NCI and MEPs which were studied; finding, the formation of hydroxyl bridges; also, the adsorption of the CO₂ molecule by a physisorption mechanism and a decrement on the global reactivity. These results suggest that GO is an excellent candidate material to capture CO₂ from the environment.