Physisorption to chemisorption transition of NO2 on graphene induced by the interplay of SiO2 substrate and van der Waals forces: A first principles study

► New mechanism of NO2 chemisorption on graphene is proposed. ► SiO2 changes the structures of graphene and enhances the NO2 adsorption. ► The physisorption to chemisorption transition can be induced by the interplay of substrate and van der Waals interactions.