Data-Driven Design of Biselective Templates for Intergrowth Zeolites

[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 crystallizati...

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Autores: Schwalbe-Koda, Daniel, Román-Leshkov, Yuriy, Gomez-Bombarelli, Rafael, Corma Canós, Avelino|||0000-0002-2232-3527, Moliner Marin, Manuel|||0000-0002-5440-716X
Tipo de recurso: artículo
Fecha de publicación:2021
País:España
Institución:Universitat Politècnica de València (UPV)
Repositorio:RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia
Idioma:inglés
OAI Identifier:oai:riunet.upv.es:10251/189089
Acceso en línea:https://riunet.upv.es/handle/10251/189089
Access Level:acceso abierto
Palabra clave:QUIMICA ORGANICA
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spelling Data-Driven Design of Biselective Templates for Intergrowth ZeolitesSchwalbe-Koda, DanielRomán-Leshkov, YuriyGomez-Bombarelli, RafaelCorma Canós, Avelino|||0000-0002-2232-3527Moliner Marin, Manuel|||0000-0002-5440-716XQUIMICA ORGANICA[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.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.American Chemical SocietyInstituto Universitario Mixto de Tecnología QuímicaMassachusetts Institute of TechnologyConsejo Superior de Investigaciones CientíficasRepositorio Institucional de la Universitat Politècnica de València Riunet20212021-11-04journal articlehttp://purl.org/coar/resource_type/c_6501VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfapplication/pdfhttps://riunet.upv.es/handle/10251/189089reponame:RiuNet. Repositorio Institucional de la Universitat Politécnica de Valénciainstname:Universitat Politècnica de València (UPV)InglésengComisión Sectorial de Investigación Científica, Uruguay https://doi.org/10.13039/501100003339 I-link+ Program LINKA20381open accesshttp://purl.org/coar/access_right/c_abf2Reserva de todos los derechoshttp://rightsstatements.org/vocab/InC/1.0/info:eu-repo/semantics/openAccessoai:riunet.upv.es:10251/1890892026-06-13T07:49:27Z
dc.title.none.fl_str_mv Data-Driven Design of Biselective Templates for Intergrowth Zeolites
title Data-Driven Design of Biselective Templates for Intergrowth Zeolites
spellingShingle Data-Driven Design of Biselective Templates for Intergrowth Zeolites
Schwalbe-Koda, Daniel
QUIMICA ORGANICA
title_short Data-Driven Design of Biselective Templates for Intergrowth Zeolites
title_full Data-Driven Design of Biselective Templates for Intergrowth Zeolites
title_fullStr Data-Driven Design of Biselective Templates for Intergrowth Zeolites
title_full_unstemmed Data-Driven Design of Biselective Templates for Intergrowth Zeolites
title_sort Data-Driven Design of Biselective Templates for Intergrowth Zeolites
dc.creator.none.fl_str_mv Schwalbe-Koda, Daniel
Román-Leshkov, Yuriy
Gomez-Bombarelli, Rafael
Corma Canós, Avelino|||0000-0002-2232-3527
Moliner Marin, Manuel|||0000-0002-5440-716X
author Schwalbe-Koda, Daniel
author_facet Schwalbe-Koda, Daniel
Román-Leshkov, Yuriy
Gomez-Bombarelli, Rafael
Corma Canós, Avelino|||0000-0002-2232-3527
Moliner Marin, Manuel|||0000-0002-5440-716X
author_role author
author2 Román-Leshkov, Yuriy
Gomez-Bombarelli, Rafael
Corma Canós, Avelino|||0000-0002-2232-3527
Moliner Marin, Manuel|||0000-0002-5440-716X
author2_role author
author
author
author
dc.contributor.none.fl_str_mv Instituto Universitario Mixto de Tecnología Química
Massachusetts Institute of Technology
Consejo Superior de Investigaciones Científicas
Repositorio Institucional de la Universitat Politècnica de València Riunet
dc.subject.none.fl_str_mv QUIMICA ORGANICA
topic QUIMICA ORGANICA
description [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.
publishDate 2021
dc.date.none.fl_str_mv 2021
2021-11-04
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
VoR
http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://riunet.upv.es/handle/10251/189089
url https://riunet.upv.es/handle/10251/189089
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.relation.none.fl_str_mv Comisión Sectorial de Investigación Científica, Uruguay https://doi.org/10.13039/501100003339 I-link+ Program LINKA20381
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
Reserva de todos los derechos
http://rightsstatements.org/vocab/InC/1.0/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
Reserva de todos los derechos
http://rightsstatements.org/vocab/InC/1.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia
instname:Universitat Politècnica de València (UPV)
instname_str Universitat Politècnica de València (UPV)
reponame_str RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia
collection RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.301629

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