Synergistic DFT-guided design and microfluidic synthesis of high-performance ion-imprinted biosorbents for selective heavy metal removal

International water security has become unprecedentedly complicated, therefore, effective and selective removal of hazardous materials, especially toxic heavy metal ions, are significant for effluent purification. In this regard, ion-imprinted polymers with special recognition cavities have received much attention. However, configuration screening performance optimization functional materials by trial-and-error design method is undoubtedly time- money-consuming. study, high-performance chitosan microspheres (ICSMs) were successfully designed via density theory (DFT) calculation synthesized facile microfluidic technology. As-synthesized ICSMs exhibited highly uniform morphology (Dav = 420.6 µm, CV 3.6%) ultra-high adsorption capacity (qmax 107.12 mg g−1). The isotherm was best fitted to the Langmuir model while kinetic data followed pseudo-second order model, indicating a dominant role chemisorptions. Also, displayed satisfactory stability reusability (95.34 g−1, after 5 cycles). Moreover, mechanism quantitative revealed electronegativity, electrophilicity index, energy (Ea) bond length. This study expected lay foundation biosorbents synthesis future remediation.