Water-induced dynamic Zn3(OH)3 complexes for complete CO2 to methanol conversion on CuZn catalysts

Water-induced dynamic Zn3(OH)3 complexes for complete CO2 to methanol conversion on CuZn catalysts | 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 Physical Sciences - Article Water-induced dynamic Zn 3 (OH) 3 complexes for complete CO 2 to methanol conversion on CuZn catalysts Jose Rodriguez, Yunjian Ling, Wenjie Liao, Jun Cai, Jiayu Lv, and 12 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-6622761/v1 This work is licensed under a CC BY 4.0 License Status: Under Review Version 1 posted You are reading this latest preprint version Abstract Methanol synthesis through CO2 conversion (CO2 + 3H2 → CH3OH + H2O) offers a sustainable pathway for fuel production and chemical feedstock generation. Although Cu/ZnO/Al2O3 (CZA) catalysts are used industrially for methanol synthesis1, the valorization of CO2 is limited by the need to operate at elevated temperatures (500-550 K), and methanol selectivity is poor due to CO formation via the reverse water-gas shift (RWGS) reaction2,3. Here, we report a methanol production with 100% selectivity and a turnover frequency (TOF) of 1.17 molecules site-1 s-1 at 473 K on CuZn alloys by controlling the amount of water in CO2 and H2 mixture. Using scanning probe microscopy (SPM) from ultrahigh vacuum (UHV) to 5 bar pressure conditions and density functional theory (DFT) calculations, we directly visualize the mobile Zn3(OH)3 complexes generated by the synergistic interaction with H2O/H2 mixtures and demonstrated their structural flexibility in response to reaction intermediates. The synergy between Cu and Zn sites at the interface ensures complete CO2 conversion to methanol. Our study demonstrates the critical effect of precisely controlling the reaction environment for stabilizing highly active catalytic sites that would otherwise be thermodynamically unfavorable, offering a new strategy for catalyst design beyond traditional approaches of tuning surfaces and interfaces. Physical sciences/Chemistry/Catalysis/Heterogeneous catalysis Physical sciences/Materials science/Nanoscale materials/Nanoparticles Full Text Additional Declarations There is NO Competing Interest. Supplementary Files MovieS1.mp4 Video S1 MovieS2.mp4 Video S2 SupplementaryMaterialsforCuZn.pdf Supplemetary infiormation Cite Share Download PDF Status: Under Review 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-6622761","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Physical Sciences - Article","associatedPublications":[],"authors":[{"id":459886242,"identity":"b3be096b-1b43-4d8a-b165-7876406ef5c1","order_by":0,"name":"Jose 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