Adsorption mechanism of p- aminophenol over silver-graphene composite: A first principles study

•The adsorption of p-Aminophenol over Ag6-coronene (isomer 1) is validated through its higher stability (Eint =  − 13.24 kcal mol−1).•The highest NBO charge transfer (0.590e) in isomer 1 is due to charge transfer electrostatic interactions.•Orbital hybridization results in reduction in H-L gap (4.17 %) and red shifting of λmax (3.4 %) in isomer 1.•Electronic cloud is transferred from p-orbital of p-Aminophenol in the complexes.