{"title":"Comparison of Radioisotope Adsorption Capability in Metal Organic Frameworks Through DFT Simulation","authors":"Hwanhui Lee, Jeongho An, Kunok Chang","doi":"10.1007/s11814-025-00425-0","DOIUrl":null,"url":null,"abstract":"<div><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></div>","PeriodicalId":684,"journal":{"name":"Korean Journal of Chemical Engineering","volume":"42 4","pages":"877 - 884"},"PeriodicalIF":2.9000,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Korean Journal of Chemical Engineering","FirstCategoryId":"5","ListUrlMain":"https://link.springer.com/article/10.1007/s11814-025-00425-0","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
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.
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.
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