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

journal contribution
posted on 04.08.2021, 11:13 by Bingjie Wang, Jin XuanJin Xuan, Xiaoyong Yang, Zhishan Bai
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.

Funding

National Natural Science Foundation of China (22078102), Shanghai Sailing Program (20YF1409800) and China Postdoctoral Science Foundation (2019TQ0094, 2020M671032).

History

School

  • Aeronautical, Automotive, Chemical and Materials Engineering

Department

  • Chemical Engineering

Published in

Colloids and Surfaces A: Physicochemical and Engineering Aspects

Volume

626

Publisher

Elsevier

Version

AM (Accepted Manuscript)

Rights holder

© Elsevier

Publisher statement

This paper was accepted for publication in the journal Colloids and Surfaces A: Physicochemical and Engineering Aspects and the definitive published version is available at https://doi.org/10.1016/j.colsurfa.2021.127030.

Acceptance date

13/06/2021

Publication date

2021-06-16

Copyright date

2021

ISSN

0927-7757

eISSN

1873-4359

Language

en

Depositor

Prof Jin Xuan. Deposit date: 29 July 2021

Article number

127030