A thermodynamic and kinetic study of the adsorption process of Zn (II) and Pb (II) ions from aqueous solution on the surface of graphene oxide (GO) to establish the mechanisms of adsorbate–adsorbent interaction on this surface. The effect of pH on the retention capacity was studied and adsorption isotherms were determined from aqueous solution of the ions; once the experimental data was obtained, the kinetic and thermodynamic study of the sorption process was carried out. The data were fitted to the Langmuir, Freundlich, Dubinin-Raduskevich and Temkin isotherm models. The results showed that Zn(II) and Pb(II) on the GO adsorbing surface fitted the Langmuir model with correlation coefficients (R2) of 0.996. Kinetic models studied showed that a pseudo-second-order model was followed and thermodynamically, the process was spontaneous according to the values of Gibbs free energy (ΔGo). N2 adsorption isotherms were determined and modeled with the NLDFT (nonlocal density functional theory) and QSDFT (quenched solid density functional theory) kernels.