Molecular level mechanism of carbon capture in linde type zeolite and how carbon templating enhances its thermal stability of CO2 adsorption

Molecular level mechanism of carbon capture in linde type zeolite and how carbon templating enhances its thermal stability of CO2 adsorption | 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 Molecular level mechanism of carbon capture in linde type zeolite and how carbon templating enhances its thermal stability of CO 2 adsorption Collins Wafula, Fredrick Okumu, Gershom Mutua, Anthony Pembere This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-9266095/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 The rapid increase in atmospheric CO₂ concentrations remains a central driver of global climate change, necessitating the development of advanced carbon capture materials capable of operating efficiently under realistic conditions, including low CO₂ concentrations and elevated temperatures. Conventional adsorbents often suffer from high regeneration energy, corrosion, and limited thermal stability, while nature-based approaches lack scalability and permanence. These challenges underscore the need for robust, high-performance materials for next-generation carbon capture technologies. In this work, we investigate the carbon capture capacity of Linde Type A (LTA) zeolite, and the effect of carbon templating on its thermal stability for CO 2 adsorption. Grand Canonical Monte Carlo (GCMC) simulations reveal that the LTA framework is more sensitive to CO₂ adsorption, showing larger energetic changes, increased internal stress, and reduced mechanical rigidity. In contrast, LTA derived zeolite templated carbon (ZTC) exhibits superior structural resilience, pore accommodation, with minimal energy perturbations, and sustained mechanical stability. Temperature-dependent simulations further show that, although CO₂ uptake decreases with increasing temperature in both materials, the LTA-derived ZTC retains significantly higher adsorption capacity at elevated temperatures, demonstrating enhanced thermal stability. Experimental CO₂ adsorption measurements corroborate the simulation results, revealing improved high-temperature performance of the templated carbon relative to the parent zeolite. Overall, this study demonstrates that carbon templating is an effective strategy for transforming crystalline zeolites into thermally robust carbon adsorbents. Materials Chemistry Zeolite-templated carbon (ZTC) LTA zeolite CO₂ adsorption Carbon capture Chemical vapor deposition (CVD) Microporous materials Adsorption isotherm modeling Full Text Additional Declarations The authors declare no competing interests. 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. 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. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. 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-9266095","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":614530825,"identity":"d751bfb3-bc19-4b1b-bb81-e56f1fb8be39","order_by":0,"name":"Collins Wafula","email":"","orcid":"","institution":"Jaramogi Oginga Odinga University of Science and Technology","correspondingAuthor":false,"prefix":"","firstName":"Collins","middleName":"","lastName":"Wafula","suffix":""},{"id":614535761,"identity":"ec64c366-2cd1-48bb-895e-b654009bbea7","order_by":1,"name":"Fredrick Okumu","email":"","orcid":"","institution":"Jaramogi Oginga Odinga 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Conventional adsorbents often suffer from high regeneration energy, corrosion, and limited thermal stability, while nature-based approaches lack scalability and permanence. These challenges underscore the need for robust, high-performance materials for next-generation carbon capture technologies. In this work, we investigate the carbon capture capacity of Linde Type A (LTA) zeolite, and the effect of carbon templating on its thermal stability for CO\u003csub\u003e2\u003c/sub\u003e adsorption. Grand Canonical Monte Carlo (GCMC) simulations reveal that the LTA framework is more sensitive to CO₂ adsorption, showing larger energetic changes, increased internal stress, and reduced mechanical rigidity. In contrast, LTA derived zeolite templated carbon (ZTC) exhibits superior structural resilience, pore accommodation, with minimal energy perturbations, and sustained mechanical stability. Temperature-dependent simulations further show that, although CO₂ uptake decreases with increasing temperature in both materials, the LTA-derived ZTC retains significantly higher adsorption capacity at elevated temperatures, demonstrating enhanced thermal stability. Experimental CO₂ adsorption measurements corroborate the simulation results, revealing improved high-temperature performance of the templated carbon relative to the parent zeolite. 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