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A priori control of zeolite phase competition and intergrowth with high-throughput simulations

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A priori control of zeolite phase competition and intergrowth with high-throughput simulations

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dc.contributor.author Schwalbe-Koda, Daniel es_ES
dc.contributor.author Kwon, Soonhyoung es_ES
dc.contributor.author Paris, Cecilia es_ES
dc.contributor.author Bello-Jurado, Estefanía es_ES
dc.contributor.author Jensen, Zach es_ES
dc.contributor.author Olivetti, Elsa es_ES
dc.contributor.author Willhammar, Tom 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 2022-07-20T18:05:57Z
dc.date.available 2022-07-20T18:05:57Z
dc.date.issued 2021-10-15 es_ES
dc.identifier.issn 0036-8075 es_ES
dc.identifier.uri http://hdl.handle.net/10251/184569
dc.description.abstract [EN] Zeolites are versatile catalysts and molecular sieves with large topological diversity, but managing phase competition in zeolite synthesis is an empirical, labor-intensive task. In this work, we controlled phase selectivity in templated zeolite synthesis from first principles by combining high-throughput atomistic simulations, literature mining, human-computer interaction, synthesis, and characterization. Proposed binding metrics distilled from more than 586,000 zeolite-molecule simulations reproduced the extracted literature and rationalized framework competition in the design of organic structure-directing agents. Energetic, geometric, and electrostatic descriptors of template molecules were found to regulate synthetic accessibility windows and aluminum distributions in pure-phase zeolites. Furthermore, these parameters allowed us to realize an intergrowth zeolite through a single bi-selective template. The computation-first approach enables control of both zeolite synthesis and structure composition using a priori theoretical descriptors. es_ES
dc.description.sponsorship D.S.-K. and R.G.-B. acknowledge the Energy Initiative (MITEI) and MIT International Science and Technology Initiatives (MISTI) Seed Funds. D.S.-K. was also funded by the MIT Energy Fellowship. C.P., E.B.-J., M.M., and A.C. acknowledge financial support by the Spanish government through the "Severo Ochoa" program (SEV-2016-0683, MINECO) and grant RTI2018-101033-B-I00 (MCIU/AEI/FEDER, UE). E.B.-J. acknowledges the Spanish government for an FPI scholarship (PRE2019-088360). Z.J., E.O., S.K., and Y.R.-L. acknowledge partial funding from Designing Materials to Revolutionize and Engineer our Future (DMREF) from the National Science Foundation (NSF); awards 1922311, 1922372, and 1922090; and the Office of Naval Research (ONR) under contract N00014-20-1-2280. S.K. was additionally funded by the Kwanjeong Educational Fellowship. Z.J. was also supported by the Department of Defense (DoD) through the National Defense Science Engineering Graduate (NDSEG) fellowship program. T.W. acknowledges financial support by the Swedish Research Council (grant no. 2019-05465). Computer calculations were executed at the Massachusetts Green HighPerformance Computing Center with support from MIT Research Computing and at the Extreme Science and Engineering Discovery Environment (XSEDE) (53) Expanse through allocation TG-DMR200068. es_ES
dc.language Inglés es_ES
dc.publisher American Association for the Advancement of Science (AAAS) es_ES
dc.relation info:eu-repo/grantAgreement/NSF//1922311//DMREF Awards/ es_ES
dc.relation info:eu-repo/grantAgreement/NSF//1922372//DMREF Awards/ es_ES
dc.relation info:eu-repo/grantAgreement/NSF//1922090//DMREF Awards/ es_ES
dc.relation info:eu-repo/grantAgreement/ONR//N00014-20-1-2280/ es_ES
dc.relation info:eu-repo/grantAgreement/UPV//PRE2019-088360/ es_ES
dc.relation info:eu-repo/grantAgreement/VR//2019-05465/ es_ES
dc.relation info:eu-repo/grantAgreement/MINISTERIO DE ECONOMÍA, INDUSTRIA Y COMPETITIVIDAD//SEV-2016-0683//Programa Estatal de Fomento de la Investigación Científica y Técnica de Excelencia/ es_ES
dc.relation.ispartof Science es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject.classification QUIMICA ORGANICA es_ES
dc.title A priori control of zeolite phase competition and intergrowth with high-throughput simulations es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1126/science.abh3350 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.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.; Kwon, S.; Paris, C.; Bello-Jurado, E.; Jensen, Z.; Olivetti, E.; Willhammar, T.... (2021). A priori control of zeolite phase competition and intergrowth with high-throughput simulations. Science. 374:308-315. https://doi.org/10.1126/science.abh3350 es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion https://doi.org/10.1126/science.abh3350 es_ES
dc.description.upvformatpinicio 308 es_ES
dc.description.upvformatpfin 315 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 374 es_ES
dc.identifier.pmid 34529493 es_ES
dc.relation.pasarela S\450363 es_ES
dc.contributor.funder Office of Naval Research es_ES
dc.contributor.funder Swedish Research Council es_ES
dc.contributor.funder U.S. Department of Defense es_ES
dc.contributor.funder National Science Foundation, EEUU es_ES
dc.contributor.funder European Regional Development Fund es_ES
dc.contributor.funder Ministerio de Ciencia e Innovación es_ES
dc.contributor.funder Universitat Politècnica de València es_ES
dc.contributor.funder MINISTERIO DE ECONOMÍA, INDUSTRIA Y COMPETITIVIDAD es_ES


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