Population growth and increasing human demand for industrial goods, transportation and food are a serious threat to water, soil and air pollution, which in turn endangers the environment, as well as human health and living organisms. In this research, we investigate the removal of dye pollution using alloy materials as well as photocatalytic degradation. Those alloys are synthesized by ball milling method. The characterizations are performed by using X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS) ,scanning electron microscopy (SEM), X-ray energy diffraction (EDX), transmission electron microscopy (TEM), high resolution transmission electron microscopy (HRTEM) and infrared spectroscopy (FTIR). Optimal conditions for adsorption are studied by the neural network-genetic algorithm model (ANN-GA) and surface response method (RSM) by Matlab and Minitab software. In this current work, and Zn-Cu-S, ZnO-La2O3 -S and graphite-Fe-Ti nanocomposites were synthesized and used to remove dye contaminants. The removal percentage for all three nanocomposites is above 85%. The electron transitions are simulated by Gaussian, VESTA and Chemissian software and the results compared with experimental outputs. The results show the use of those alloys as catalysts and photocatalysts have the advantages such as, less environmental threat, higher efficiency, repeated use, selectivity in the reaction, no side effects, cheapness and time saving. Our current experiments find the best synthetic conditions and contamination removal conditions of these alloys to be suitable photocatalysts.