New insight into the mechanism of biofouling-resistant thiazole-linked covalent organic frameworks for selective uranium capture from seawater

Chaofeng Zhao; Wencheng Yao; Yongkang Zhen; Yuqing Ai; Lijun Liang; Yuejie Ai

doi:10.1016/j.watres.2024.121470

New insight into the mechanism of biofouling-resistant thiazole-linked covalent organic frameworks for selective uranium capture from seawater

Water Res. 2024 May 15:255:121470. doi: 10.1016/j.watres.2024.121470. Epub 2024 Mar 16.

Authors

Chaofeng Zhao¹, Wencheng Yao¹, Yongkang Zhen¹, Yuqing Ai², Lijun Liang³, Yuejie Ai⁴

Affiliations

¹ MOE Key Laboratory of Resources and Environmental Systems Optimization, College of Environmental Science and Engineering, North China Electric Power University, Beijing, 102206, PR China.
² Key Laboratory of Surface & Interface Science of Polymer Materials of Zhejiang Province, Department of Chemistry, Zhejiang Sci-Tech University, Hangzhou, 310018, PR China.
³ College of Automation, Hangzhou Dianzi University, Hangzhou, 310018, PR China.
⁴ MOE Key Laboratory of Resources and Environmental Systems Optimization, College of Environmental Science and Engineering, North China Electric Power University, Beijing, 102206, PR China. Electronic address: aiyuejie@ncepu.edu.cn.

PMID: 38493744
DOI: 10.1016/j.watres.2024.121470

Abstract

The extraction of uranium from seawater is crucial for the sustainable production of nuclear fuel. Traditional amidoxime-functionalized adsorbents suffer from competitive adsorption of vanadium ion and biofouling. These challenges motivate the development of novel adsorbents for selective uranium extraction from seawater. Herein, four kinds of thiazole-linked covalent organic frameworks (COFs) were investigated to harvest uranium from seawater. The selectivity and anti-biofouling performance were systematically investigated through the molecular dynamics (MD) simulations. Driven by the pore size sieving effect and electrostatic interaction, the Ca₂UO₂(CO₃)₃ complex and vanadate anions were selectively separated by different COFs in special areas. On one hand, benefits from the small steric partition factor, the Ca₂UO₂(CO₃)₃ complex can stick on the surface of COFs. On the other hand, the dispersive negatively and positively charged areas of studied COFs work as potential binding sites for the Ca₂UO₂(CO₃)₃ complex and vanadate anions, respectively. Moreover, an analysis of pulling force and desorption time between uranium and vanadium ions further confirmed the selectivity of various thiazole-linked COFs. The anti-biofouling property was comparatively investigated by dynamic trajectory and solvent accessible surface area. Our outcomes illustrate that the hydroxyl and zwitterionic groups in the thiazole-linked COFs endow their strong surface hydrations to resist marine biofouling. In particular, the TpBdsaPa is identified as a promising candidate due to charge dispersed zwitterionic group as well as remarkable anti-biofouling ability. The present study sheds an atomic-level understanding of the thiazole-linked COFs for selective uranium uptaking from seawater, which will provide aid to design novel adsorbent with highly selective uranium extraction capacity and strong anti-biofouling property.

Keywords: Anti-biofouling; Covalent organic framework; MD simulation; Seawater; Uranium extraction.