Process Simulation and Comparative Performance Evaluation of SIFSIX-3- Cu and Mg-MOF-74 for Direct Air CO₂ Capture in Packed Bed Columns

Process Simulation and Comparative Performance Evaluation of SIFSIX-3- Cu and Mg-MOF-74 for Direct Air CO₂ Capture in Packed Bed Columns | 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 Process Simulation and Comparative Performance Evaluation of SIFSIX-3- Cu and Mg-MOF-74 for Direct Air CO₂ Capture in Packed Bed Columns Behrouz Bayati, Nima Rezaei, Fatemeh Keshavarz, Sohrab Zendehboudi, and 1 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-7213742/v1 This work is licensed under a CC BY 4.0 License Status: Posted Version 1 posted You are reading this latest preprint version Abstract This study systematically evaluates the performance of SIFSIX-3-Cu in the direct air capture (DAC) process, with a comparison to Mg-MOF-74. The adsorption and working capacities of both sorbents are assessed, revealing that SIFSIX-3-Cu achieves substantial CO 2 adsorption even at low concentrations (400 ppm). Simulations of packed bed columns demonstrate that SIFSIX-3-Cu effectively captures CO 2 from ambient air, exhibiting a breakthrough time of 500 minutes, in contrast to only 70 minutes for Mg-MOF-74 at the same operating conditions. Temporal assessments of CO 2 uptake along the column indicate that SIFSIX-3-Cu attains a CO 2 uptake of 1.4 mmol g⁻¹ under ambient conditions, while Mg-MOF-74 reaches only 0.12 mmol g⁻¹. The enhanced performance of SIFSIX-3-Cu is attributed to its superior affinity for CO 2 at the atmospheric concentration. In addition, the desorption behaviors of both materials are investigated. SIFSIX-3-Cu releases CO 2 gradually because of its smaller pore opening and stronger interactions with CO 2 whereas Mg-MOF-74 displays a two-step desorption mechanism. Furthermore, notable differences are observed in the temperature profiles during the adsorption and desorption stages. SIFSIX-3-Cu requires higher temperatures and lower pressures for efficient CO 2 desorption, while the larger pore dimensions of Mg-MOF-74 facilitate the CO 2 release. Overall, SIFSIX-3-Cu demonstrates significant promises for DAC applications, particularly due to its superior CO 2 adsorption capacity at low concentrations, highlighting its potential for effective CO 2 capture from ambient air. SIFSIX-3-Cu Direct air capture Adsorption capacities Desorption behavior Packed bed modeling Adsorption dynamics Full Text Additional Declarations No competing interests reported. Supplementary Files Supplementary.docx Cite Share Download PDF Status: Posted Version 1 posted 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. 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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-7213742","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":495014403,"identity":"86b269cd-91cc-4fd6-90a8-ac3c3b9bb364","order_by":0,"name":"Behrouz 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Adsorption dynamics","lastPublishedDoi":"10.21203/rs.3.rs-7213742/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-7213742/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eThis study systematically evaluates the performance of SIFSIX-3-Cu in the direct air capture (DAC) process, with a comparison to Mg-MOF-74. The adsorption and working capacities of both sorbents are assessed, revealing that SIFSIX-3-Cu achieves substantial CO\u003csub\u003e2\u003c/sub\u003e adsorption even at low concentrations (400 ppm). Simulations of packed bed columns demonstrate that SIFSIX-3-Cu effectively captures CO\u003csub\u003e2\u003c/sub\u003e from ambient air, exhibiting a breakthrough time of 500 minutes, in contrast to only 70 minutes for Mg-MOF-74 at the same operating conditions. Temporal assessments of CO\u003csub\u003e2\u003c/sub\u003e uptake along the column indicate that SIFSIX-3-Cu attains a CO\u003csub\u003e2\u003c/sub\u003e uptake of 1.4 mmol g⁻\u0026sup1; under ambient conditions, while Mg-MOF-74 reaches only 0.12 mmol g⁻\u0026sup1;. The enhanced performance of SIFSIX-3-Cu is attributed to its superior affinity for CO\u003csub\u003e2\u003c/sub\u003e at the atmospheric concentration. In addition, the desorption behaviors of both materials are investigated. SIFSIX-3-Cu releases CO\u003csub\u003e2\u003c/sub\u003e gradually because of its smaller pore opening and stronger interactions with CO\u003csub\u003e2\u003c/sub\u003e whereas Mg-MOF-74 displays a two-step desorption mechanism. Furthermore, notable differences are observed in the temperature profiles during the adsorption and desorption stages. SIFSIX-3-Cu requires higher temperatures and lower pressures for efficient CO\u003csub\u003e2\u003c/sub\u003e desorption, while the larger pore dimensions of Mg-MOF-74 facilitate the CO\u003csub\u003e2\u003c/sub\u003e release. Overall, SIFSIX-3-Cu demonstrates significant promises for DAC applications, particularly due to its superior CO\u003csub\u003e2\u003c/sub\u003e adsorption capacity at low concentrations, highlighting its potential for effective CO\u003csub\u003e2\u003c/sub\u003e capture from ambient air.\u003c/p\u003e","manuscriptTitle":"Process Simulation and Comparative Performance Evaluation of SIFSIX-3- Cu and Mg-MOF-74 for Direct Air CO₂ Capture in Packed Bed Columns","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-08-06 17:17:27","doi":"10.21203/rs.3.rs-7213742/v1","editorialEvents":[{"type":"communityComments","content":0}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true}}],"origin":"","ownerIdentity":"12cceb07-3950-435c-8797-3bcfe2f3381e","owner":[],"postedDate":"August 6th, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[],"tags":[],"updatedAt":"2025-11-03T20:53:28+00:00","versionOfRecord":[],"versionCreatedAt":"2025-08-06 17:17:27","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-7213742","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-7213742","identity":"rs-7213742","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}