Effective strategies toward imine-linked cationic covalent organic frameworks for rapid and selective removal of 99TcO4− from water: insights from DFT and MD calculations†

IF 5.8 2区环境科学与生态学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Environmental Science: Nano Pub Date : 2022-12-26 DOI:10.1039/D2EN01049F

Chaofeng Zhao, Xinjie Ma, Xin Wei, Weiwei Liu, Lu Sun and Yuejie Ai

引用次数: 1

Abstract

Effective removal of radioactive 99TcO4- is crucial for both the management of spent nuclear fuel and the nuclear-related environmental remediation. Recently, cationic covalent organic frameworks (cationic COFs) have received extensive...

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针对亚胺连接阳离子共价有机框架的有效策略，用于快速和选择性地从水中去除99TcO4−:来自DFT和MD计算的见解†

有效去除放射性99TcO4?对乏核燃料管理和与核有关的环境修复都至关重要。近年来，阳离子共价有机骨架(阳离子COFs)作为捕获放射性99TcO4?的高效阴离子清除材料受到了广泛关注。本文构建了三种具有重叠(AA)和交错(AB)结构的亚胺连接阳离子COFs(命名为dbt、DBTFP和PITFP)，并对其进行了建模，以消除99TcO4?来自放射性废水。通过密度泛函理论(DFT)计算和分子动力学(MD)模拟系统地研究了吸附性能和相互作用机理。阴离子交换过程是由99TcO4?和带正电的阳离子COFs基团。DBBT的吸附能力优于DBTFP和PITFP，对99TcO4?的去除率更高。DBBT-AA的直线型通道使其吸附动力学和选择性都优于DBBT-AB。DBTFP中羰基对99TcO4?的吸附有轻微的负影响。小孔径的不利影响可以观察到PITFP，虽然更多的吸附位点是一个优势。99TcO4浓度的增加?将显著加速吸附，然而，99TcO4?由于内层反阴离子的硬解吸，没有观察到。我们的研究为99TcO4?的吸附过程提供了深刻的认识。并将有助于开发具有优异性能的99TcO4?消除。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Environmental Science: Nano CHEMISTRY, MULTIDISCIPLINARY-ENVIRONMENTAL SCIENCES

CiteScore

12.20

自引率

5.50%

发文量

290

审稿时长

2.1 months

期刊介绍： Environmental Science: Nano serves as a comprehensive and high-impact peer-reviewed source of information on the design and demonstration of engineered nanomaterials for environment-based applications. It also covers the interactions between engineered, natural, and incidental nanomaterials with biological and environmental systems. This scope includes, but is not limited to, the following topic areas: Novel nanomaterial-based applications for water, air, soil, food, and energy sustainability Nanomaterial interactions with biological systems and nanotoxicology Environmental fate, reactivity, and transformations of nanoscale materials Nanoscale processes in the environment Sustainable nanotechnology including rational nanomaterial design, life cycle assessment, risk/benefit analysis