离子
水溶液
化学
离子键合
离子交换
共价键
分子动力学
分子
共价有机骨架
无机化学
定性无机分析
物理化学
计算化学
有机化学
作者
Krishna M. Gupta,Kang Zhang,Jianwen Jiang
标识
DOI:10.1021/acs.iecr.8b00625
摘要
An ionic covalent–organic framework (ICOF-1 containing sp3 hybridized boron anionic centers formed by spiroborate linkage and dimethylammonium ions) is explored as an ion exchanger for the removal of lead (Pb2+) ions from aqueous solution. From molecular simulations, the Pb2+ ions are observed to exchange with the nonframework DMA+ ions in the ICOF-1. At a concentration of 600 ppm, the Pb2+ ions are completely exchanged and reside in the ICOF-1, while the DMA+ ions are in a dynamic equilibrium with the solution. It is revealed that the exchange between Pb2+ and DMA+ is governed by the stronger attraction of Pb2+ with the negatively charged ICOF-1 framework. The radial distribution functions and mean-squared displacements further show that the exchanged Pb2+ ions are in a closer proximity to the ICOF-1 framework with a smaller mobility than DMA+ ions. The simulation study provides microscopic insight into the ion-exchange process between Pb2+ and DMA+, and it suggests that the ICOF-1 might be an intriguing candidate for water purification.
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