d-Glucose Adsorption on the TiO2 Anatase (100) Surface: A Direct Comparison Between Cluster-Based and Periodic Approaches

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dc.contributor.authorButera, Valeriacs
dc.contributor.authorMassaro, Ariannacs
dc.contributor.authorMuoz-GarcĂ­a, Ana B.cs
dc.contributor.authorPavone, Michelecs
dc.contributor.authorDetz, Hermanncs
dc.coverage.issue1cs
dc.coverage.volume9cs
dc.date.accessioned2021-10-30T14:54:29Z
dc.date.available2021-10-30T14:54:29Z
dc.date.issued2021-08-31cs
dc.description.abstractTitanium dioxide (TiO2) has been extensively studied as a suitable material for a wide range of fields including catalysis and sensing. For example, TiO2-based nanoparticles are active in the catalytic conversion of glucose into value-added chemicals, while the good biocompatibility of titania allows for its application in innovative biosensing devices for glucose detection. A key process for efficient and selective biosensors and catalysts is the interaction and binding mode between the analyte and the sensor/catalyst surface. The relevant features regard both the molecular recognition event and its effects on the nanoparticle electronic structure. In this work, we address both these features by combining two first-principles methods based on periodic boundary conditions and cluster approaches (CAs). While the former allows for the investigation of extended materials and surfaces, CAs focus only on a local region of the surface but allow for using hybrid functionals with low computational cost, leading to a highly accurate description of electronic properties. Moreover, the CA is suitable for the study of reaction mechanisms and charged systems, which can be cumbersome with PBC. Here, a direct and detailed comparison of the two computational methodologies is applied for the investigation of d-glucose on the TiO2 (100) anatase surface. As an alternative to the commonly used PBC calculations, the CA is successfully exploited to characterize the formation of surface and subsurface oxygen vacancies and to determine their decisive role in d-glucose adsorption. The results of such direct comparison allow for the selection of an efficient, finite-size structural model that is suitable for future investigations of biosensor electrocatalytic processes and biomass conversion catalysis.</p>en
dc.formattextcs
dc.format.extent1-12cs
dc.format.mimetypeapplication/pdfcs
dc.identifier.citationFrontiers in Chemistry. 2021, vol. 9, issue 1, p. 1-12.en
dc.identifier.doi10.3389/fchem.2021.716329cs
dc.identifier.issn2296-2646cs
dc.identifier.other172943cs
dc.identifier.urihttp://hdl.handle.net/11012/201801
dc.language.isoencs
dc.publisherFrontierscs
dc.relation.ispartofFrontiers in Chemistrycs
dc.relation.urihttps://www.frontiersin.org/articles/10.3389/fchem.2021.716329/fullcs
dc.rightsCreative Commons Attribution 4.0 Internationalcs
dc.rights.accessopenAccesscs
dc.rights.sherpahttp://www.sherpa.ac.uk/romeo/issn/2296-2646/cs
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/cs
dc.subjecttitanium dioxideen
dc.subjectdensity functional theoryen
dc.subjectcluster approachen
dc.subjectPBC calculationsen
dc.subjectglucose adsorptionen
dc.titled-Glucose Adsorption on the TiO2 Anatase (100) Surface: A Direct Comparison Between Cluster-Based and Periodic Approachesen
dc.type.driverarticleen
dc.type.statusPeer-revieweden
dc.type.versionpublishedVersionen
sync.item.dbidVAV-172943en
sync.item.dbtypeVAVen
sync.item.insts2021.10.30 16:54:29en
sync.item.modts2021.10.30 16:12:29en
thesis.grantorVysoké učení technické v Brně. Středoevropský technologický institut VUT. Epitaxní materiály a nanostrukturycs
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Epitaxní materiály a nanostruktury