Adsorption Free Energy of Glycine on TiO2 in Water from First Principles Simulations and Electrochemical Impedance Spectroscopy

Adsorption Free Energy of Glycine on TiO2 in Water from First Principles Simulations and Electrochemical Impedance Spectroscopy | 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 Adsorption Free Energy of Glycine on TiO 2 in Water from First Principles Simulations and Electrochemical Impedance Spectroscopy Lorenzo Agosta, Luca Fiore, Noemi Colozza, Alexander Lyubartsev, and 2 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-1155823/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 The adhesion of amino acids and small organic molecules on TiO 2 nanoparticles is fundamental for bio-nano functionalization of peptides and proteins. The adsorption free energy is the main physical quantity that regulates the adsorption process. Its evaluation is particularly challenging both experimentally, due to the weak interfacial signal in aqueous environments, and by atomistic simulations, due to the complexity of the physical phenomena occurring at the solid-water interface (polarization and charge transfer effects). We report here an accurate experimental-computational study of hydrated TiO 2 nanoparticles interacting with Glycine where we obtain quantitative agreement of the measured adsorption free energy. Ab-initio simulations are performed within the Tight Binding Density Functional Theory in combination with enhanced free energy sampling techniques. The experiments adopt a new and efficient set-up for electrochemical impedance spectroscopy measurements based on screen-printed gold electrodes. The measured adsorption free energy is about -30 kJ/mol (both from experiment and calculation), with preferential interaction of the charged NH 3 group which strongly adsorbs on the TiO 2 bridging oxygens. The perfect agreement between computation and experiment opens the doors to an extended exploration of the bio-nano interaction for different materials and molecules. Environmental Chemistry Materials Chemistry Molecular Biology mino acids Glycine computational study spectroscopy TiO2 bridging oxygens. Full Text Additional Declarations There is NO Competing Interest. 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. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. 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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-1155823","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":71668775,"identity":"4b8960fb-202f-4083-9a45-d981556618e9","order_by":0,"name":"Lorenzo 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The adsorption free energy is the main physical quantity that regulates the adsorption process. Its evaluation is particularly challenging both experimentally, due to the weak interfacial signal in aqueous environments, and by atomistic simulations, due to the complexity of the physical phenomena occurring at the solid-water interface (polarization and charge transfer effects). We report here an accurate experimental-computational study of hydrated TiO\u003csub\u003e2\u003c/sub\u003e nanoparticles interacting with Glycine where we obtain quantitative agreement of the measured adsorption free energy. Ab-initio simulations are performed within the Tight Binding Density Functional Theory in combination with enhanced free energy sampling techniques. The experiments adopt a new and efficient set-up for electrochemical impedance spectroscopy measurements based on screen-printed gold electrodes. The measured adsorption free energy is about -30 kJ/mol (both from experiment and calculation), with preferential interaction of the charged NH\u003csub\u003e3\u003c/sub\u003e group which strongly adsorbs on the TiO\u003csub\u003e2\u003c/sub\u003e bridging oxygens. 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