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[Display omitted] • The pH effect of adhesion force of benzene on graphene is quantitatively studied. • The edge effect of adhesion force is confirmed by experiment. • The potential function method is used to reveal the mechanism of pH effect. • The edge effect is explained by the vdW and electrostatic interaction. Graphene materials, as drug carriers, play an important role in the specific drug delivery system. The drug molecules with aromatic structures can be adsorbed on the surface of graphene in vitro through π-π stacking interaction and released directionally at the lesion under special temperature and pH-value environment. This paper proposes a new experimental method and theoretical model for the purpose to study the effect and mechanism of environmental pH and edge of graphene on the adsorption mechanical properties between graphene and benzene. The experimental results based on atomic force microscope show that the acidic environment is more conducive to the adsorption of benzene on the surface of graphene than the alkaline environment. The adsorption performance of benzene at the center of graphene is better than that at the edge. Moreover, based on experimental results, mechanisms of pH effect and edge effect are revealed by potential function theory. The pH effect is influenced by the change of electrostatic interaction in different pH environments. In addition, edge effect is mainly dominated by van der Waals interaction. This study solves the problem of specific influence mechanism of pH on π-π stacking interaction using mechanical means for the first time, and shows that graphene as a drug carrier has strong pH response characteristics and great application potential. [ABSTRACT FROM AUTHOR]