A detailed study was performed using "DFT" calculations at the "CAM-B3LYP-D3/6-311+G (d,p)" level to investigate how H₂O is captured by a ZnS, ZnTiS or ZnCrS heterocluster. The weak signal strength observed near the parallel edge of the nanocluster sample could be because of the non-spherical arrangement of the ZnS, ZnTiS or ZnCrS heterocluster caused by H/OH binding. This hypothesis about energy absorption was supported by analyzing the density distributions of "TDOS, PDOS, OPDOS, ESP" for both the bare and water-coated ZnS, ZnTiS and ZnCrS heteroclusters. An isosurface map showed a larger area involved in H2O adsorption on the ZnS, ZnTiS or ZnCrS surface, leading to the formation of a hydrated ZnS (H⁺OH^-), ZnTiS(H⁺OH^-) and ZnCrS (H⁺OH^-)complexes, with specific atoms labeled as "O1, Zn15/Ti15/Cr15, O27, H29, and H30". Based on this, it could be said that the Zn/Ti/Cr in the cubic ZnS, ZnTiS or ZnCrS, respectively has a greater ability to accept electrons during H₂O adsorption. It's also important to note that when all the surface elements of ZnS, ZnTiS or ZnCrS are covered by "OH^–/H⁺" ions, the semiconducting treatment is restored. These findings suggest that the electronic properties can be adjusted by controlling the adsorption position on the ZnS, ZnTiS or ZnCrS surface. This study aims to explore methods for treating water and enhancing the effectiveness of titanium zinc sulfide and chromium zinc sulfide alloy photocatalysts in removing pollutants. The findings can potentially lead to the development of more efficient water purification processes through further research on photocatalysts.