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<p>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.</p>

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

  • 期刊论文

  • 发表日期：

    2025年3月3日

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  • Hwanhui Lee,
  • Jeongho An,
  • Kunok Chang

摘要

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.