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dc.contributor.author | Ferri-Vicedo, Pau | es_ES |
dc.contributor.author | Li, Chengeng | es_ES |
dc.contributor.author | Schwalbe-Koda, Daniel | es_ES |
dc.contributor.author | Xie, Mingrou | es_ES |
dc.contributor.author | Moliner Marin, Manuel | es_ES |
dc.contributor.author | Gomez-Bombarelli, Rafael | es_ES |
dc.contributor.author | Boronat Zaragoza, Mercedes | es_ES |
dc.contributor.author | Corma Canós, Avelino | es_ES |
dc.date.accessioned | 2024-05-16T18:08:44Z | |
dc.date.available | 2024-05-16T18:08:44Z | |
dc.date.issued | 2023-05-19 | es_ES |
dc.identifier.issn | 2041-1723 | es_ES |
dc.identifier.uri | http://hdl.handle.net/10251/204212 | |
dc.description.abstract | [EN] Approaching the level of molecular recognition of enzymes with solid catalysts is a challenging goal, achieved in this work for the competing transalkylation and disproportionation of diethylbenzene catalyzed by acid zeolites. The key diaryl intermediates for the two competing reactions only differ in the number of ethyl substituents in the aromatic rings, and therefore finding a selective zeolite able to recognize this subtle difference requires an accurate balance of the stabilization of reaction intermediates and transition states inside the zeolite microporous voids. In this work we present a computational methodology that, by combining a fast high-throughput screeening of all zeolite structures able to stabilize the key intermediates with a more computationally demanding mechanistic study only on the most promising candidates, guides the selection of the zeolite structures to be synthesized. The methodology presented is validated experimentally and allows to go beyond the conventional criteria of zeolite shape-selectivity. | es_ES |
dc.description.sponsorship | This work has been supported by Spanish Government through CEX2021-001230-S, PID2020-112590GB-C21, PID2021-122755OB-I00 and TED2021-130739B-I00 (MCIN/AEI/FEDER, UE), by Generalitat Valenciana through AICO/2021/201, and CSIC through the I-link+ Program (LINKA20381). The authors thank Dr. Maria Jose Diaz-Cabanas and Dr. Pilar Cumplido for providing the ITQ-24 and ITQ-15 samples. The Electron Microscopy Service of the UPV is acknowledged for their help in sample characterization. Red Espanola de Supercomputacion (RES) and Servei d'Informatica de la Universitat de Valencia (SIUV) are acknowledged for computational resources and technical support. P.F. and C.Li. thank ITQ for their contract. M. Xie thanks the Agency for Science, Technology and Research for funding. D Schwalbe-Koda acknowledges financial support from MIT Energy Initiative Fellowship. MIT Engaging cluster, and MIT Lincoln Lab Supercloud cluster at MGHPCC are gratefully acknowledged for computational resources and support. The authors thank the MIT-Spain INDITEX Circularity Seed Fund for financial support. | es_ES |
dc.language | Inglés | es_ES |
dc.publisher | Nature Publishing Group | es_ES |
dc.relation.ispartof | Nature Communications | es_ES |
dc.rights | Reconocimiento (by) | es_ES |
dc.title | Approaching enzymatic catalysis with zeolites or how to select one reaction mechanism competing with others | es_ES |
dc.type | Artículo | es_ES |
dc.identifier.doi | 10.1038/s41467-023-38544-z | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-112590GB-C21/ES/MATERIALES HIBRIDOS DE BAJA DIMENSIONALIDAD CON MORFOLOGIA, ESTRUCTURACION Y REACTIVIDAD CONTROLABLE PARA LLEVAR A CABO PROCESOS CATALITICOS Y NANOTECNOLOGICOS / | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2021-122755OB-I00/ES/CATALIZADORES MULTI-FUNCIONALES CON APLICACION EN PROCESOS DE INTERES MEDIOAMBIENTAL E INDUSTRIAL/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/CSIC//LINKA20381/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/GVA//AICO%2F2021%2F201/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/AEI//TED2021-130739B-I00//Proyectos Estratégicos Orientados a la Transición Ecológica y a la Transición Digital. Convocatoria 2021/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/MICINN//CEX2021-001230-S/ | es_ES |
dc.rights.accessRights | Abierto | es_ES |
dc.description.bibliographicCitation | Ferri-Vicedo, P.; Li, C.; Schwalbe-Koda, D.; Xie, M.; Moliner Marin, M.; Gomez-Bombarelli, R.; Boronat Zaragoza, M.... (2023). Approaching enzymatic catalysis with zeolites or how to select one reaction mechanism competing with others. Nature Communications. 14(1):1-13. https://doi.org/10.1038/s41467-023-38544-z | es_ES |
dc.description.accrualMethod | S | es_ES |
dc.relation.publisherversion | https://doi.org/10.1038/s41467-023-38544-z | es_ES |
dc.description.upvformatpinicio | 1 | es_ES |
dc.description.upvformatpfin | 13 | es_ES |
dc.type.version | info:eu-repo/semantics/publishedVersion | es_ES |
dc.description.volume | 14 | es_ES |
dc.description.issue | 1 | es_ES |
dc.identifier.pmid | 37208318 | es_ES |
dc.identifier.pmcid | PMC10198988 | es_ES |
dc.relation.pasarela | S\512254 | es_ES |
dc.contributor.funder | Generalitat Valenciana | es_ES |
dc.contributor.funder | Agencia Estatal de Investigación | es_ES |
dc.contributor.funder | European Regional Development Fund | es_ES |
dc.contributor.funder | Ministerio de Ciencia e Innovación | es_ES |
dc.contributor.funder | Consejo Superior de Investigaciones Científicas | es_ES |