An influential subject of research is the preparation of raw Aloe-Vera (AV) which is characterized by FTIR, XRD, SEM, and BET and its use as a biosorbent for the effective removal of Pb(II) and Cd(II) ions from an aqueous solution. The adsorption study was studied using UV-visible (UV/Vis) spectroscopy. The adsorption capacity of Pb(II) by AV is 36.33 mg/g (95,79%) was obtained at 20 min at acidic pH = 3, whereas the optimal sorption of Cd(II) is 16.92 mg/g (81.54%) at 15 min at pH = 6 with a mass of adsorbent of 0.05 g and metal ion concentration of 5.10-4 M at 20 • C. Thermodynamic studies have proven that the removal of Pb (II) and Cd (II) using AV is spontaneous, endothermic, and physical in nature. The adsorption kinetics follows the pseudo-second-order process and the isotherm adsorption was most accurately described by the Freundlich model. On the other hand, based on the enormous power of the density functional theory as a tool in the adsorption phenomena, which has been greatly improved by their applications to organic and inorganic adsorption design. The functionalB97D3 with 6-311++G**/land2dz//SMD basis set and solvent model is used using descriptors as molecular, electronic, and reactivity indices.