Abstract
Dye wastewater exhibits a pronounced negative effect on the aquatic environment. However, the selective and efficient adsorption of dye from wastewater presents substantial challenges. Here, a novel surface molecularly imprinted polymer (Alizarin/SMIPs) was developed via an etched nanomagnetic carrier and computer-aided material design. The findings demonstrate that Alizarin/SMIPs exhibit high adsorption efficiency (60.94 mg·g‑1), excellent regeneration (≥ 11 cycles), and excellent magnetic responsive collection (6 s). In addition, the adsorption efficiencies of Alizarin/SMIPs for analogues were significantly lower at 20.26%. Inversely, the recovery rate of Alizarin/SMIPs for Alizarin in wastewater samples can reach 100%. Compared to previous studies, Alizarin/SMIPs demonstrate a high adsorption capacity, selectivity, recovery, and renewability for dye molecules. Besides, the results of the density functional theory (DFT) elucidated the potential interaction forces and binding sites between dye molecules and adsorbents, offering a promising adsorbent for efficient and targeted removal of dye molecules from dyestuff wastewater.