Comparison of Radioisotope Adsorption Capability in Metal Organic Frameworks Through DFT Simulation

IF 2.9 4区工程技术 Q2 CHEMISTRY, MULTIDISCIPLINARY

Korean Journal of Chemical Engineering Pub Date : 2025-03-03 DOI:10.1007/s11814-025-00425-0

Hwanhui Lee, Jeongho An, Kunok Chang

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引用次数: 0

Abstract

We compared the adsorption performance of graphene and MOF-303 for three radionuclides of significant concern in radioactive waste: Co, Sr, and Cs, using density functional theory. Additionally, we doped MOF-303 with transition metals such as Cu, Ag, and Au by replacing the hydrogen atoms in the nitrogen linker, and investigated the resulting changes in adsorption capability. The adsorption capability of MOF-303 for the Co, Sr, and Cs was superior to the adsorption capability of graphene. Furthermore, doping MOF-303 with Cu, Ag, and Au further enhanced the adsorption capability of MOF-303 for Co, Sr, and Cs. To evaluate the adsorption capabilities and characteristics of Co, Sr, and Cs on MOF-303, an initial simulation was conducted to verify the convergence of the adsorption simulations and analyze the tendencies. Subsequently, an additional simulation was performed using more refined computational parameters. Au-MOF-303 resulted in the most significant overall increase in adsorption energy for Co, Sr, and Cs among the Cu-MOF-303, Ag-MOF-303, and Au-MOF-303.

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金属有机骨架对放射性同位素吸附性能的DFT模拟比较

我们利用密度功能理论比较了石墨烯和MOF-303对放射性废物中三种重要放射性核素（Co、Sr和Cs）的吸附性能。此外，我们通过取代氮连接剂中的氢原子，在MOF-303中掺杂Cu、Ag和Au等过渡金属，并研究了由此产生的吸附能力的变化。MOF-303对Co、Sr和Cs的吸附能力优于石墨烯。此外，MOF-303与Cu、Ag和Au的掺杂进一步增强了MOF-303对Co、Sr和Cs的吸附能力。为了评价MOF-303对Co、Sr和Cs的吸附能力和特性，进行了初步模拟，验证了吸附模拟的收敛性，并分析了趋势。随后，使用更精细的计算参数进行了额外的模拟。在Cu-MOF-303、Ag-MOF-303和Au-MOF-303中，Au-MOF-303对Co、Sr和Cs的吸附能的总体提高最为显著。

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

Korean Journal of Chemical Engineering 工程技术-工程：化工

CiteScore

4.60

自引率

11.10%

发文量

310

审稿时长

4.7 months

期刊介绍： The Korean Journal of Chemical Engineering provides a global forum for the dissemination of research in chemical engineering. The Journal publishes significant research results obtained in the Asia-Pacific region, and simultaneously introduces recent technical progress made in other areas of the world to this region. Submitted research papers must be of potential industrial significance and specifically concerned with chemical engineering. The editors will give preference to papers having a clearly stated practical scope and applicability in the areas of chemical engineering, and to those where new theoretical concepts are supported by new experimental details. The Journal also regularly publishes featured reviews on emerging and industrially important subjects of chemical engineering as well as selected papers presented at international conferences on the subjects.