Abstract
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 and performance optimization of functional materials by trial-and-error design method is undoubtedly time- and money-consuming. In this study, high-performance ion-imprinted chitosan microspheres (ICSMs) were successfully designed via density functional theory (DFT) calculation and synthesized via facile microfluidic technology. As-synthesized ICSMs exhibited highly uniform morphology (Dav = 420.6 µm, CV = 3.6%) and ultra-high adsorption capacity (qmax = 107.12 mg g−1). The adsorption isotherm was best fitted to the Langmuir model while the kinetic data followed the pseudo-second order model, indicating a dominant role of chemisorptions. Also, ICSMs displayed satisfactory stability and reusability (95.34 mg g−1, after 5 cycles). Moreover, the selective adsorption mechanism was quantitative revealed by electronegativity, electrophilicity index, adsorption energy (Ea) and bond length. This study is expected to lay a foundation for high-performance biosorbents design and synthesis for future water remediation.
[Display omitted]
•High-performance ICSMs were obtained by DFT-guided design and microfluidic synthesis.•Ultra-high adsorption property for targeted metal ions (107.12 mg g−1) was proved.•Target ions selective removal from mono- and multi-component systems was achieved.•Selectivity mechanism was quantitative revealed by adsorption energy and bond length.•Superior and stable re-adsorption efficiency (> 95 mg g−1 after 5 cycles) was verified.