The adsorption stability in a water environment was examined to ensure low pollutant mobility after adsorption. A hybrid explicit-implicit solvation model was employed, where explicit H2O molecules surround the adsorbate combined with the SMD solvation model to create the solvent reaction environment. In this way, the As-PhosO complexes were fully optimized to get insights into the adsorption stability under competition with explicit H2O molecules in the solvent reaction field. It is noteworthy that water molecules are reported to be weakly physisorbed onto intrinsic phosphorene [Eads(H2O)≈0.2 eV], forming H2O clusters even at high pressures . Therefore, the formation of water clusters around the adsorbed arsenicals could help the adsorption process, favoring the uptake stability.