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Unraveling the Reaction Mechanism and Active Sites of Metal-Organic Frameworks for Glucose Transformations in Water: Experimental and Theoretical Studies

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Unraveling the Reaction Mechanism and Active Sites of Metal-Organic Frameworks for Glucose Transformations in Water: Experimental and Theoretical Studies

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dc.contributor.author Rojas-Buzo, Sergio es_ES
dc.contributor.author Corma Canós, Avelino es_ES
dc.contributor.author Boronat Zaragoza, Mercedes es_ES
dc.contributor.author Moliner Marin, Manuel es_ES
dc.date.accessioned 2021-04-22T03:31:30Z
dc.date.available 2021-04-22T03:31:30Z
dc.date.issued 2020-11-02 es_ES
dc.identifier.issn 2168-0485 es_ES
dc.identifier.uri http://hdl.handle.net/10251/165482
dc.description This document is the Accepted Manuscript version of a Published Work that appeared in final form in ACS Sustainable Chemistry & Engineering, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acssuschemeng.0c04398 es_ES
dc.description.abstract [EN] The catalytic performance of two different MOFs, UiO-66 and MOF-808, containing Lewis acid active sites has been evaluated for the transformation of glucose in water and compared with that of analogous Lewis acid Zr-beta zeolite. While fructose is the main product obtained on Zr-beta, mannose production increases when using Zr-MOFs as catalysts. Kinetic studies reveal a lower activation energy barrier for glucose epimerization to mannose when using Zr-MOF catalysts (similar to 83-88 and similar to 100 kJ/mol for glucose epimerization and isomerization, respectively). A C-13 NMR study using (13)C1-labeled glucose allows confirming that on Zr-MOF catalysts, mannose is exclusively formed following the glucose epimerization route through a 1,2-intramolecular carbon shift, whereas the two-step glucose -> fructose -> mannose isomerization via 1,2-intramolecular proton shifts is the preferred pathway on Zr-beta. A computational study reveals a different mode of adsorption of deprotonated glucose on Zr-MOFs that allows decreasing the activation barrier for the 1,2-intramolecular carbon shift. The combination of spectroscopic, kinetic, and theoretical studies allows unraveling the nature of the metal sites in Zr-MOFs and Zr-beta catalysts and to propose a structure-activity relationship between the different Lewis acid sites and the glucose transformation reactions. The results presented here could permit new rationalized MOF catalyst designs with the specific active sites to facilitate particular reaction mechanisms. es_ES
dc.description.sponsorship This work was supported by the Spanish Government through "Severo Ochoa"(SEV-2016-0683, MINECO), MAT2017-82288-C2-1-P (AEI/FEDER, UE), and RTI2018-101033-BI00 (MCIU/AEI/FEDER, UE); and by Generalitat Valenciana through AICO/2019/060. The Electron Microscopy Service of the UPV is also acknowledged for their help in sample characterization. es_ES
dc.language Inglés es_ES
dc.publisher American Chemical Society es_ES
dc.relation.ispartof ACS Sustainable Chemistry & Engineering es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject MOFs es_ES
dc.subject Lewis acids es_ES
dc.subject Glucose es_ES
dc.subject Mannose es_ES
dc.subject Epimerization es_ES
dc.subject Structure-activity es_ES
dc.subject.classification QUIMICA ORGANICA es_ES
dc.title Unraveling the Reaction Mechanism and Active Sites of Metal-Organic Frameworks for Glucose Transformations in Water: Experimental and Theoretical Studies es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1021/acssuschemeng.0c04398 es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//SEV-2016-0683/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/MAT2017-82288-C2-1-P/ES/MATERIALES HIBRIDOS MULTIFUNCIONALES BASADOS EN NANO-UNIDADES ESTRUCTURALES ACTIVAS/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/RTI2018-101033-B-I00/ES/DISEÑO DE CATALIZADORES MULTIFUNCIONALES PARA LA CONVERSION EFICIENTE DE BIOGAS Y GAS NATURAL A HIDROCARBUROS DE INTERES INDUSTRIAL/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/GVA//AICO%2F2019%2F060/ es_ES
dc.rights.accessRights Abierto es_ES
dc.contributor.affiliation Universitat Politècnica de València. Departamento de Química - Departament de Química es_ES
dc.contributor.affiliation Universitat Politècnica de València. Instituto Universitario Mixto de Tecnología Química - Institut Universitari Mixt de Tecnologia Química es_ES
dc.description.bibliographicCitation Rojas-Buzo, S.; Corma Canós, A.; Boronat Zaragoza, M.; Moliner Marin, M. (2020). Unraveling the Reaction Mechanism and Active Sites of Metal-Organic Frameworks for Glucose Transformations in Water: Experimental and Theoretical Studies. ACS Sustainable Chemistry & Engineering. 8(43):16143-16155. https://doi.org/10.1021/acssuschemeng.0c04398 es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion https://doi.org/10.1021/acssuschemeng.0c04398 es_ES
dc.description.upvformatpinicio 16143 es_ES
dc.description.upvformatpfin 16155 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 8 es_ES
dc.description.issue 43 es_ES
dc.relation.pasarela S\433308 es_ES
dc.contributor.funder Generalitat Valenciana es_ES
dc.contributor.funder European Regional Development Fund es_ES
dc.contributor.funder Ministerio de Ciencia e Innovación es_ES
dc.contributor.funder Ministerio de Economía y Competitividad es_ES
dc.contributor.funder Agencia Estatal de Investigación es_ES
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