Controlled synthesis based on the metal-organic skeleton structure and channel size is essential for practical applications. In addition to adjusting structural characteristics, it is crucial to reveal the relationship between morphology and properties in chemistry to achieve rational material design. This paper investigates the effects of the proton supply/acceptor capacity (β/α parameter) on the structure of Zr-MOF and the adsorption properties of Sb(V) in UiO-66-X (University of Oslo-66) crystal material constructed with a variety of solvents as templates, using the Kamlet-Taft method. The experimental results indicate that the adsorption properties of crystal structures formed by solvent template vary significantly (UiO-66-ACN (189 mg/g)-UiO-66-CP (410 mg/g)). Furthermore, the DFT calculation confirmed that UiO-66-CP exhibits greater adsorption activity compared to UiO-66-DMF and UiO-66-ACN, thereby enhancing the adsorption performance of Sb(V) (-299 eV >
-306 eV >
-359 eV). UiO-66-CP exhibits excellent anti-anion interference ability and can be reused up to 5 cycles while maintaining a removal efficiency of over 90%. UiO-66-CP also successfully removed antimony from the actual water bodies of Tianyi Lake and Ganjiang River, and the residual concentration was less than 5 μg/L, which meets the drinking water standard.