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- In relation to this article, we declare that there is no conflict of interest.
- Publication history
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Received October 27, 2024
Accepted February 18, 2025
Available online April 25, 2025
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This is an Open-Access article distributed under the terms of the Creative Commons Attribution Non-Commercial License (http://creativecommons.org/licenses/bync/3.0) which permits
unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited.
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Comparison of Radioisotope Adsorption Capability in Metal Organic Frameworks Through DFT Simulation
https://doi.org/10.1007/s11814-025-00425-0
Abstract
We compared the adsorption performance of graphene and MOF-303 for three radionuclides of signifi cant 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 refi ned computational parameters. Au-MOF-303 resulted in the most signifi cant overall
increase in adsorption energy for Co, Sr, and Cs among the Cu-MOF-303, Ag-MOF-303, and Au-MOF-303.
