文献类型：期刊文献

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

作者：Wang, Bingjie[1,2];Xuan, Jin[2];Yang, Xiaoyong[1];Bai, Zhishan[1]

机构：[1]East China Univ Sci & Technol, State Environm Protect Key Lab Environm Risk Asse, Sch Mech & Power Engn, Shanghai 200237, Peoples R China;[2]Loughborough Univ, Dept Chem Engn, Loughborough LE11 3TU, Leics, England

年份：2021

卷号：626

外文期刊名：COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS

收录：;EI(收录号：20212610568216);WOS:【SCI-EXPANDED(收录号:WOS:000685962600002)】；

基金：This work was supported by National Natural Science Foundation of China (22078102) , Shanghai Sailing Program (20YF1409800) and China Postdoctoral Science Foundation (2019TQ0094, 2020M671032) .

语种：英文

外文关键词：Ion-imprinted biosorbents; Selective heavy metal removal; Density functional theory; Microfluidic technology; Water remediation

摘要：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 (D-av = 420.6 mu m, CV = 3.6%) and ultra-high adsorption capacity (q(max) =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 (E-a) and bond length. This study is expected to lay a foundation for high-performance biosorbents design and synthesis for future water remediation.