Theoretical study on the adsorption of pyridine derivatives on graphene

►Adsorption of pyridine derivatives on the graphene surface. ► Crucial role of the dispersion interactions. ► Significantly weaker binding compared to the noble metal substrates. ► Advantage for the application of graphene encapsulated noble metal nanoparticles in the assisted delivery of drugs. ► Conical band structure of graphene stays unchanged upon adsorption of pyridine derivatives.