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

Comparison of Radioisotope Adsorption Capability in Metal Organic Frameworks through DFT Simulation | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Research Article Comparison of Radioisotope Adsorption Capability in Metal Organic Frameworks through DFT Simulation Hwanhui Lee, Jeongho An, Kunok Chang This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-5342008/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 03 Mar, 2025 Read the published version in Korean Journal of Chemical Engineering → Version 1 posted 4 You are reading this latest preprint version 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. Ag-MOF-303 exhibited significant improvement in Sr atom adsorption at specific sites. The adsorption improvement is likely due to the formation of new bonds between Ag-MOF-303 and the Sr atom, resulting from Ag doping. The assumption of new bond formation was confirmed by an increase in the density of states. While Ag-MOF-303 demonstrated superior performance in Sr atom adsorption at specific site, Au-MOF-303 resulted in the most significant overall increase in adsorption energy for Co, Sr, Cs among the Cu-MOF-303, Ag-MOF-303, and Au-MOF-303. Adsorption Density Functional Theory Metal Organic Frameworks Spent nuclear fuel Radionuclides Full Text Cite Share Download PDF Status: Published Journal Publication published 03 Mar, 2025 Read the published version in Korean Journal of Chemical Engineering → Version 1 posted Reviewers agreed at journal 05 Nov, 2024 Reviewers invited by journal 05 Nov, 2024 Editor assigned by journal 29 Oct, 2024 First submitted to journal 27 Oct, 2024 You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. 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Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-5342008","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":374243521,"identity":"368f3698-18ff-47b6-b843-7e29e5cc46a6","order_by":0,"name":"Hwanhui Lee","email":"","orcid":"","institution":"Kyung Hee University","correspondingAuthor":false,"prefix":"","firstName":"Hwanhui","middleName":"","lastName":"Lee","suffix":""},{"id":374243522,"identity":"e334eb40-d973-4e3f-a157-2c747443c548","order_by":1,"name":"Jeongho An","email":"","orcid":"","institution":"Kyung Hee University","correspondingAuthor":false,"prefix":"","firstName":"Jeongho","middleName":"","lastName":"An","suffix":""},{"id":374243523,"identity":"8a5ad0a0-3835-46a9-b649-bd1813747eb9","order_by":2,"name":"Kunok Chang","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA50lEQVRIiWNgGAWjYBACCSBmbGBgSADRDxsbwILMRGthNiRZC5skUVokZ+QefDiDwS6Pf3b7tcqZOw4z8LcfYDauwKNFWiIv2XADQ3KxxJ0zZTc3njnMIHEmgTnxDB4tchI5ZpIPGA4kNtzISbv5sO0wA8MNBuaDDcRomQ/UUgjSIk9IizRIywaglg030o8xbgRqMQBqScSnRbLnjbHhDIPkxI03cpglZ7al8xieSWw2xKdF4niO4cOeCrvEeTfSH37sbbOWkzt++LAkPi0QYAAieCAkJJ6IA+wPiFU5CkbBKBgFIwwAABzqUaODfaZ8AAAAAElFTkSuQmCC","orcid":"https://orcid.org/0000-0002-6176-8748","institution":"Kyung Hee University","correspondingAuthor":true,"prefix":"","firstName":"Kunok","middleName":"","lastName":"Chang","suffix":""}],"badges":[],"createdAt":"2024-10-27 15:44:39","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-5342008/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-5342008/v1","draftVersion":[],"editorialEvents":[{"content":"https://doi.org/10.1007/s11814-025-00425-0","type":"published","date":"2025-03-03T15:58:38+00:00"}],"editorialNote":"","failedWorkflow":false,"files":[{"id":78190809,"identity":"ed88a973-e5c4-4add-861c-ecdf1af0c0ac","added_by":"auto","created_at":"2025-03-10 19:51:02","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":1785758,"visible":true,"origin":"","legend":"","description":"","filename":"ComparisonofRadioisotopeAdsorption.pdf","url":"https://assets-eu.researchsquare.com/files/rs-5342008/v1_covered_39e0aeb5-911b-405a-824c-da88230834a4.pdf"}],"financialInterests":"","formattedTitle":"Comparison of Radioisotope Adsorption Capability in Metal Organic Frameworks through DFT Simulation","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":false,"highlight":"","institution":"","isAcceptedByJournal":true,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"korean-journal-of-chemical-engineering","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"kjce","sideBox":"Learn more about [Korean Journal of Chemical Engineering](http://link.springer.com/journal/11814)","snPcode":"11814","submissionUrl":"https://www.editorialmanager.com/kjce/default2.aspx","title":"Korean Journal of Chemical Engineering","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"em","reportingPortfolio":"Springer Subscription","inReviewEnabled":true,"inReviewRevisionsEnabled":false},"keywords":"Adsorption, Density Functional Theory, Metal Organic Frameworks, Spent nuclear fuel, Radionuclides","lastPublishedDoi":"10.21203/rs.3.rs-5342008/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-5342008/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"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. 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