In this work, a set of functional monomers, namely, acrylamide (Am), 2-aminoethyl methacrylate hydrochloride (AEMH), 4-bromostyrene (BS), 2-hydroxyethyl methacrylate (HEMA), glycidyl methacrylate (GMA), methyl 2-chloro acrylate (MClA), and sodium 4-vinylbenzenesulfonate (NaSS), see Fig. 1, have been computationally studied in the pursuit of new materials to improve the CO2 adsorption capacity of GO/polymer composites. To this end,…