Computational Mechanism of Methyl Levulinate Conversion to γ-Valerolactone on UiO-66 Metal Organic Frameworks

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dc.contributor.affiliationUniversidade de Santiago de Compostela. Centro de Investigación en Química Biolóxica e Materiais Molecularesgl
dc.contributor.authorOrtuño Maqueda, Manuel Ángel
dc.contributor.authorRellán Piñeiro, Marcos
dc.contributor.authorLuque, Rafael
dc.date.accessioned2022-09-06T12:49:24Z
dc.date.available2022-09-06T12:49:24Z
dc.date.issued2022
dc.description.abstractMetal–organic frameworks (MOFs) are gaining importance in the field of biomass conversion and valorization due to their porosity, well-defined active sites, and broad tunability. But for a proper catalyst design, we first need detailed insight of the system at the atomic level. Herein, we present the reaction mechanism of methyl levulinate to γ-valerolactone on Zr-based UiO-66 by means of periodic density functional theory (DFT). We demonstrate the role of Zr-based nodes in the catalytic transfer hydrogenation (CTH) and cyclization steps. From there, we perform a computational screening to reveal key catalyst modifications to improve the process, such as node doping and linker exchangegl
dc.description.peerreviewedSIgl
dc.description.sponsorshipThis work has received financial support from the Beatriu de Pinós postdoctoral program of the Government of Catalonia’s Secretariat for Universities and Research (2017-BP-00039), MINECO (under project PID2020-119116RA-I00), Xunta Distinguished Researcher program (ED431H 2020/21), the Xunta de Galicia (Centro singular de investigación de Galicia accreditation 2019-2022, ED431G 2019/03), and the European Union (European Regional Development Fund - ERDF). R.L. gratefully acknowledges funding from MINECO under project PID2019-109953GB-I00gl
dc.identifier.citationACS Sustainable Chem. Eng. 2022, 10, 11, 3567–3573gl
dc.identifier.doi10.1021/acssuschemeng.1c08021
dc.identifier.issn2168-0485
dc.identifier.urihttp://hdl.handle.net/10347/29211
dc.language.isoenggl
dc.publisherACS Publicationsgl
dc.relation.projectIDinfo:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-119116RA-I00/ES/REDES METAL ORGANICAS PARA LA VALORIZACION DE BIOMASA A TRAVES DE SIMULACIONES DE SISTEMAS CATALITICOSgl
dc.relation.projectIDinfo:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-109953GB-I00/ES/MECANO(NANO)CATALISIS: AVANCES EN DISEÑO DE NANOCATALIZADORES Y APLICACIONES EN CONVERSION DE BIOMASAgl
dc.relation.publisherversionhttps://doi.org/10.1021/acssuschemeng.1c08021gl
dc.rights© 2022 The Authors. Published by American Chemical Society. This work is under a CC Attribution 4.0 International license (CC BY 4.0) (http://creativecommons.org/licenses/by/4.0/)gl
dc.rightsAtribución 4.0 Internacional
dc.rights.accessRightsopen accessgl
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.subjectDensity functional theory (DFT)gl
dc.subjectMetal organic framework (MOF)gl
dc.subjectCatalyst designgl
dc.subjectBiomass valorizationgl
dc.subjectCatalytic transfer hydrogenation (CTH)gl
dc.titleComputational Mechanism of Methyl Levulinate Conversion to γ-Valerolactone on UiO-66 Metal Organic Frameworksgl
dc.typejournal articlegl
dc.type.hasVersionVoRgl
dspace.entity.typePublication
relation.isAuthorOfPublicationca0cd81f-fe57-4eaf-9354-6a609625500e
relation.isAuthorOfPublication.latestForDiscoveryca0cd81f-fe57-4eaf-9354-6a609625500e

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