Copper removal by adsorption from an aqueous solution was tested onto the Oyster Shells (OS) powder as an inexpensive adsorbent material. The effect of process parameters such as pH, initial pollutant concentration, adsorbent mass, and contact time on the copper removal in batch experiments conditions was investigated using an experimental design methodology to determine the optimal conditions for copper treatment. Adsorbent content, initial concentration of copper, pH, and contact time for maximum Cu(II) removal (82.58 %) were optimized and were found to be 2 g, 150 mg.l−1, 5.5, and 2.5 h, respectively. The adsorption equilibrium data followed the Langmuir isotherm model, whereas the pseudo-second-order equation was the best applicable kinetic model to describe the adsorption of Copper onto OS powder. The study concluded that the OS has potential application as an adsorbent to remove toxic heavy metals such as copper from industrial wastewater. Aside from experimental methods, theoretical methods such as DFT simulations, molecular dynamics simulations, and the radial distribution method were employed to uncover parameters regulating the effectiveness of the examined adsorbate.