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Effect of Intracrystalline Silanol Defects on the Diffusivity of Benzene in Silicalite Zeolite

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Effect of Intracrystalline Silanol Defects on the Diffusivity of Benzene in Silicalite Zeolite

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dc.contributor.author Misturini, Alechania es_ES
dc.contributor.author Altundal, Ömer F. es_ES
dc.contributor.author García-Aznar, Pablo es_ES
dc.contributor.author Kariminasab, Sara es_ES
dc.contributor.author SASTRE NAVARRO, GERMAN IGNACIO es_ES
dc.date.accessioned 2024-04-23T18:06:24Z
dc.date.available 2024-04-23T18:06:24Z
dc.date.issued 2023-11 es_ES
dc.identifier.issn 0009-286X es_ES
dc.identifier.uri http://hdl.handle.net/10251/203708
dc.description.abstract [EN] Intracrystalline zeolite silanol defect groups (& EQUIV;SiOH) were modelled in silicalite (silica ZSM-5, MFI) using experimental data. We make a molecular dynamics study on the self-diffusivity of benzene in silicalite with defects. The simulations at three different loadings (1, 3 and 5 benzene per unit cell) and temperatures (298, 348 and 398 K) allow to calculate self-diffusivity, adsorption energy and the activation energy. The results show that benzene self-diffusivity in silicalite is increased by the presence of silanol defects. Previous experimental results support this claim. es_ES
dc.description.sponsorship This work was supported by Generalitat Valenciana predoctoral fellowship GRISOLIAP/2019/084. We also thank Generalitat Valenciana for funding through PROMETEO/2021/077 project and CESGA for the use of computational facilities. Financial support by the Ministry of Science and Innovation (MICINN) of Spain through project CEX2021-001230-S (10.13039/501100011033) is gratefully acknowledged. es_ES
dc.language Inglés es_ES
dc.publisher John Wiley & Sons es_ES
dc.relation.ispartof Chemie Ingenieur Technik es_ES
dc.rights Reconocimiento (by) es_ES
dc.subject Benzene es_ES
dc.subject Diffusion es_ES
dc.subject Molecular dynamics es_ES
dc.subject Silicalite es_ES
dc.subject Zeolite defects es_ES
dc.title Effect of Intracrystalline Silanol Defects on the Diffusivity of Benzene in Silicalite Zeolite es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1002/cite.202300008 es_ES
dc.relation.projectID info:eu-repo/grantAgreement/GVA//GRISOLIAP%2F2019%2F084/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/GVA//PROMETEO%2F2021%2F077/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MICINN//CEX2021-001230-S/ es_ES
dc.rights.accessRights Abierto es_ES
dc.description.bibliographicCitation Misturini, A.; Altundal, ÖF.; García-Aznar, P.; Kariminasab, S.; Sastre Navarro, GI. (2023). Effect of Intracrystalline Silanol Defects on the Diffusivity of Benzene in Silicalite Zeolite. Chemie Ingenieur Technik. 95(11):1768-1776. https://doi.org/10.1002/cite.202300008 es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion https://doi.org/10.1002/cite.202300008 es_ES
dc.description.upvformatpinicio 1768 es_ES
dc.description.upvformatpfin 1776 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 95 es_ES
dc.description.issue 11 es_ES
dc.relation.pasarela S\512032 es_ES
dc.contributor.funder Generalitat Valenciana es_ES
dc.contributor.funder Ministerio de Ciencia e Innovación es_ES


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