Advanced Water Contaminants Removal via Imidazolium‐Functionalized Porous Organic Polymer

ABSTRACT Advanced materials capable of efficiently removing toxic oxo‐anions derived from heavy metals are of paramount importance, and their development and fabrication represent a critical research focus. In this work, an ionic porous organic polymer (IPOP‐HB‐2) was synthesized through a quaternization reaction of 4,4'‐bis(bromomethyl)biphenyl with hexa(imidazole‐1‐yl)benzene. IPOP‐HB‐2 exhibited remarkable adsorption performance, achieving maximum capacities of 249 mg g −1 for Cr 2 O 7 2− and 544 mg g −1 for ReO 4 − , alongside demonstrating outstanding selectivity toward these anions. Additionally, the material showcased excellent recyclability, maintaining its adsorption efficiency over at least five consecutive cycles. Theoretical investigations based on density functional theory confirmed that IPOP‐HB‐2 possesses optimal interaction sites and binding energies for Cr 2 O 7 2− and ReO 4 − , significantly exceeding those for other competing anions. These computational insights align with the experimental results, further validating the exceptional selectivity and high capacity of IPOP‐HB‐2. Therefore, IPOP‐HB‐2 emerges as a highly promising candidate for removing Cr 2 O 7 2− and TcO 4 − anions from aqueous solutions, offering a potential alternative to conventional adsorbents.