Unraveling the Propene Selectivity in Isopropanol Conversion on Graphene-Enhanced WO3 Superacids: An Integrated Experimental and DFT Study

Unraveling the Propene Selectivity in Isopropanol Conversion on Graphene-Enhanced WO3 Superacids: An Integrated Experimental and DFT Study | 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 Article Unraveling the Propene Selectivity in Isopropanol Conversion on Graphene-Enhanced WO3 Superacids: An Integrated Experimental and DFT Study Hussein A. Khalaf, Abeer A. Elssawy, Mohsen M.T. El-Tahawy This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-8307998/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 catalytic dehydration and dehydrogenation of isopropanol serve as model reactions for evaluating the acid-base properties of catalysts. In this study, tungsten oxide-based superacid catalysts modified with graphene oxide (GO) were synthesized using environmentally friendly methods. Characterization techniques such as TGA, XRD, SEM, FTIR, and BET surface analysis were employed to assess the structural and textural properties of the catalysts. The catalytic performance was evaluated through isopropanol conversion. The incorporation of GO enhances the dispersion of active sites and improves the catalyst's surface properties, promoting higher catalytic efficiency. The performance of isopropanol conversion, revealing that the presence of strong Brønsted and Lewis acid sites favored dehydration to propene, while redox-active sites facilitated dehydrogenation to acetone. Complementing the experimental findings, Density Functional Theory (DFT) calculations elucidate the reaction mechanisms, revealing that the dehydration pathway to propene is kinetically favored over dehydrogenation by a significant ~ 19 kcal/mol lower activation barrier for the rate-determining step. Physical sciences/Chemistry Physical sciences/Materials science Tungsten Oxide Isopropanol Dehydration Superacid Catalysts Graphene Oxide Density Functional Theory Reaction Mechanism Full Text Additional Declarations No competing interests reported. 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-8307998","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":570685342,"identity":"ee8f096f-550a-445a-8d36-6892d4889ff3","order_by":0,"name":"Hussein A. Khalaf","email":"","orcid":"","institution":"Damanhour University","correspondingAuthor":false,"prefix":"","firstName":"Hussein","middleName":"A.","lastName":"Khalaf","suffix":""},{"id":570685343,"identity":"4f698642-11c5-45f8-a67a-de0843cc40f5","order_by":1,"name":"Abeer A. 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