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Data-Driven Design of Biselective Templates for Intergrowth Zeolites

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Data-Driven Design of Biselective Templates for Intergrowth Zeolites

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dc.contributor.author Schwalbe-Koda, Daniel es_ES
dc.contributor.author Corma Canós, Avelino es_ES
dc.contributor.author Román-Leshkov, Yuriy es_ES
dc.contributor.author Moliner Marin, Manuel es_ES
dc.contributor.author Gomez-Bombarelli, Rafael es_ES
dc.date.accessioned 2022-11-03T10:38:36Z
dc.date.available 2022-11-03T10:38:36Z
dc.date.issued 2021-11-04 es_ES
dc.identifier.issn 1948-7185 es_ES
dc.identifier.uri http://hdl.handle.net/10251/189089
dc.description This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry Letters, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acs.jpclett.1c03132 es_ES
dc.description.abstract [EN] Zeolites are inorganic materials with wide industrial applications due to their topological diversity. Tailoring confinement effects in zeolite pores, for instance by crystallizing intergrown frameworks, can improve their catalytic and transport properties, but controlling zeolite crystallization often relies on heuristics. In this work, we use computational simulations and data mining to design organic structure-directing agents (OSDAs) to favor the synthesis of intergrown zeolites. First, we propose design principles to identify OSDAs which are selective toward both end members of the disordered structure. Then, we mine a database of hundreds of thousands of zeoliteOSDA pairs and downselect OSDA candidates to synthesize known intergrowth zeolites such as CHA/AFX, MTT/TON, and BEC/ISV. The computationally designed OSDAs balance phase competition metrics and shape selectivity toward the frameworks, thus bypassing expensive dual-OSDA approaches typically used in the synthesis of intergrowths. Finally, we propose potential OSDAs to obtain hypothesized disordered frameworks such as AEI/SAV. This work may accelerate zeolite discovery through data-driven synthesis optimization and design. es_ES
dc.description.sponsorship This work was supported by the MIT Energy Initiative (MITEI) and MIT International Science and Technology Initiatives (MISTI) Seed Funds. D.S.-K. was additionally funded by the MIT Energy Fellowship. The authors acknowledge CSIC for the support through the I-link+ Program (LINKA20381). Computer calculations were executed at the Massachusetts Green High-Performance Computing Center with support from MIT Research Computing. es_ES
dc.language Inglés es_ES
dc.publisher American Chemical Society es_ES
dc.relation.ispartof The Journal of Physical Chemistry Letters es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject.classification QUIMICA ORGANICA es_ES
dc.title Data-Driven Design of Biselective Templates for Intergrowth Zeolites es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1021/acs.jpclett.1c03132 es_ES
dc.relation.projectID info:eu-repo/grantAgreement/CSIC//LINKA20381//I-link+ Program/ es_ES
dc.rights.accessRights Abierto 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 Schwalbe-Koda, D.; Corma Canós, A.; Román-Leshkov, Y.; Moliner Marin, M.; Gomez-Bombarelli, R. (2021). Data-Driven Design of Biselective Templates for Intergrowth Zeolites. The Journal of Physical Chemistry Letters. 12(43):10689-10694. https://doi.org/10.1021/acs.jpclett.1c03132 es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion https://doi.org/10.1021/acs.jpclett.1c03132 es_ES
dc.description.upvformatpinicio 10689 es_ES
dc.description.upvformatpfin 10694 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 12 es_ES
dc.description.issue 43 es_ES
dc.identifier.pmid 34709806 es_ES
dc.relation.pasarela S\456203 es_ES
dc.contributor.funder Massachusetts Institute of Technology es_ES
dc.contributor.funder Consejo Superior de Investigaciones Científicas es_ES


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