Academic Journal
Effect of Intracrystalline Silanol Defects on the Diffusivity of Benzene in Silicalite Zeolite
| العنوان: | Effect of Intracrystalline Silanol Defects on the Diffusivity of Benzene in Silicalite Zeolite |
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| المؤلفون: | Misturini, Alechania, Altundal, Ömer F., García-Aznar, Pablo, Kariminasab, Sara, SASTRE NAVARRO, GERMAN IGNACIO |
| المساهمون: | Generalitat Valenciana, Ministerio de Ciencia e Innovación |
| بيانات النشر: | John Wiley & Sons |
| سنة النشر: | 2023 |
| المجموعة: | Universitat Politécnica de Valencia: RiuNet / Politechnical University of Valencia |
| مصطلحات موضوعية: | Benzene, Diffusion, Molecular dynamics, Silicalite, Zeolite defects |
| الوصف: | [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. ; 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. ; 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 ; 1768 ; 1776 ; 95 ; 11 |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| تدمد: | 0009-286X |
| Relation: | Chemie Ingenieur Technik; info:eu-repo/grantAgreement/GVA//GRISOLIAP%2F2019%2F084/; info:eu-repo/grantAgreement/GVA//PROMETEO%2F2021%2F077/; info:eu-repo/grantAgreement/MICINN//CEX2021-001230-S/; https://doi.org/10.1002/cite.202300008; urn:issn:0009-286X; http://hdl.handle.net/10251/203708 |
| DOI: | 10.1002/cite.202300008 |
| الاتاحة: | http://hdl.handle.net/10251/203708 https://doi.org/10.1002/cite.202300008 |
| Rights: | http://creativecommons.org/licenses/by/4.0/ ; info:eu-repo/semantics/openAccess |
| رقم الانضمام: | edsbas.3DDEAB79 |
| قاعدة البيانات: | BASE |
| تدمد: | 0009286X |
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| DOI: | 10.1002/cite.202300008 |