Monolithic Stirrer Reactors for the Sustainable Production of Dihydroxybenzenes over 3D Printed Fe/γ-Al2O3 Monoliths: Kinetic Modeling and CFD Simulation

[EN] The aim of this work is to evaluate the performance of the stirring 3D Fe/AlO monolithic reactor in batch operation applied to the liquid-phase hydroxylation of phenol by hydrogen peroxide (HO ). An experimental and numerical investigation was carried out at the following operating conditions:...

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Autores: López, Pablo, Quintanilla, Asunción, Salazar-Aguilar, Alma D., Vega-Díaz, Sofía Magdalena, Díaz-Herrezuelo, Irene, Belmonte, Manuel, Casas, José A.
Formato: artículo
Estado:Versión publicada
Fecha de publicación:2022
País:España
Recursos:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/282742
Acesso em linha:http://hdl.handle.net/10261/282742
Access Level:acceso abierto
Palavra-chave:Monolithic stirrer reactors
Phenol hydroxylation
Dihydroxybenzenes
Robocasting
Kinetic model
CFD simulation
Laminar flow stirred tank
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spelling Monolithic Stirrer Reactors for the Sustainable Production of Dihydroxybenzenes over 3D Printed Fe/γ-Al2O3 Monoliths: Kinetic Modeling and CFD SimulationLópez, PabloQuintanilla, AsunciónSalazar-Aguilar, Alma D.Vega-Díaz, Sofía MagdalenaDíaz-Herrezuelo, IreneBelmonte, ManuelCasas, José A.Monolithic stirrer reactorsPhenol hydroxylationDihydroxybenzenesRobocastingKinetic modelCFD simulationLaminar flow stirred tank[EN] The aim of this work is to evaluate the performance of the stirring 3D Fe/AlO monolithic reactor in batch operation applied to the liquid-phase hydroxylation of phenol by hydrogen peroxide (HO ). An experimental and numerical investigation was carried out at the following operating conditions: C = 0.33 M, CO,0 = 0.33 M, T = 75–95C, P = 1 atm, ω = 200–500 rpm and W ~ 1.1 g. The kinetic model described the consumption of the HO by a zero-order power-law equation, while the phenol hydroxylation and catechol and hydroquinone production by Eley–Rideal model; the rate determining step was the reaction between the adsorbed HO, phenol in solution with two active sites involved. The 3D CFD model, coupling the conservation of mass, momentum and species together with the reaction kinetic equations, was experimentally validated. It demonstrated a laminar flow characterized by the presence of an annular zone located inside and surrounding the monoliths (u = 40–80 mm s ) and a central vortex with very low velocities (u = 3.5–8 mm s ). The simulation study showed the increasing phenol selectivity to dihydroxybenzenes by the reaction temperature, while the initial HO concentration mainly affects the phenol conversion.This work was funded by the following agencies and grants: Spanish Government under project RTI2018-095052-BI00 (MICINN/AEI/FEDER, UE), Community of Madrid under project S2018/EMT-4341, and CSIC project I-COOP+ 2019 (Ref. COOPB20405). P. Lopez acknowledges the Community of Madrid and the European Social Fund for the financing received through the contract PEJ-2019-AI/IND-14385Multidisciplinary Digital Publishing InstituteAgencia Estatal de Investigación (España)Ministerio de Ciencia e Innovación (España)Comunidad de MadridConsejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]2022202220222022info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/282742reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/RTI2018-095052-B-I00S2018/EMT-4341http://dx.doi.org/10.3390/catal12020112Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/2827422026-05-22T06:33:51Z
dc.title.none.fl_str_mv Monolithic Stirrer Reactors for the Sustainable Production of Dihydroxybenzenes over 3D Printed Fe/γ-Al2O3 Monoliths: Kinetic Modeling and CFD Simulation
title Monolithic Stirrer Reactors for the Sustainable Production of Dihydroxybenzenes over 3D Printed Fe/γ-Al2O3 Monoliths: Kinetic Modeling and CFD Simulation
spellingShingle Monolithic Stirrer Reactors for the Sustainable Production of Dihydroxybenzenes over 3D Printed Fe/γ-Al2O3 Monoliths: Kinetic Modeling and CFD Simulation
López, Pablo
Monolithic stirrer reactors
Phenol hydroxylation
Dihydroxybenzenes
Robocasting
Kinetic model
CFD simulation
Laminar flow stirred tank
title_short Monolithic Stirrer Reactors for the Sustainable Production of Dihydroxybenzenes over 3D Printed Fe/γ-Al2O3 Monoliths: Kinetic Modeling and CFD Simulation
title_full Monolithic Stirrer Reactors for the Sustainable Production of Dihydroxybenzenes over 3D Printed Fe/γ-Al2O3 Monoliths: Kinetic Modeling and CFD Simulation
title_fullStr Monolithic Stirrer Reactors for the Sustainable Production of Dihydroxybenzenes over 3D Printed Fe/γ-Al2O3 Monoliths: Kinetic Modeling and CFD Simulation
title_full_unstemmed Monolithic Stirrer Reactors for the Sustainable Production of Dihydroxybenzenes over 3D Printed Fe/γ-Al2O3 Monoliths: Kinetic Modeling and CFD Simulation
title_sort Monolithic Stirrer Reactors for the Sustainable Production of Dihydroxybenzenes over 3D Printed Fe/γ-Al2O3 Monoliths: Kinetic Modeling and CFD Simulation
dc.creator.none.fl_str_mv López, Pablo
Quintanilla, Asunción
Salazar-Aguilar, Alma D.
Vega-Díaz, Sofía Magdalena
Díaz-Herrezuelo, Irene
Belmonte, Manuel
Casas, José A.
author López, Pablo
author_facet López, Pablo
Quintanilla, Asunción
Salazar-Aguilar, Alma D.
Vega-Díaz, Sofía Magdalena
Díaz-Herrezuelo, Irene
Belmonte, Manuel
Casas, José A.
author_role author
author2 Quintanilla, Asunción
Salazar-Aguilar, Alma D.
Vega-Díaz, Sofía Magdalena
Díaz-Herrezuelo, Irene
Belmonte, Manuel
Casas, José A.
author2_role author
author
author
author
author
author
dc.contributor.none.fl_str_mv Agencia Estatal de Investigación (España)
Ministerio de Ciencia e Innovación (España)
Comunidad de Madrid
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Monolithic stirrer reactors
Phenol hydroxylation
Dihydroxybenzenes
Robocasting
Kinetic model
CFD simulation
Laminar flow stirred tank
topic Monolithic stirrer reactors
Phenol hydroxylation
Dihydroxybenzenes
Robocasting
Kinetic model
CFD simulation
Laminar flow stirred tank
description [EN] The aim of this work is to evaluate the performance of the stirring 3D Fe/AlO monolithic reactor in batch operation applied to the liquid-phase hydroxylation of phenol by hydrogen peroxide (HO ). An experimental and numerical investigation was carried out at the following operating conditions: C = 0.33 M, CO,0 = 0.33 M, T = 75–95C, P = 1 atm, ω = 200–500 rpm and W ~ 1.1 g. The kinetic model described the consumption of the HO by a zero-order power-law equation, while the phenol hydroxylation and catechol and hydroquinone production by Eley–Rideal model; the rate determining step was the reaction between the adsorbed HO, phenol in solution with two active sites involved. The 3D CFD model, coupling the conservation of mass, momentum and species together with the reaction kinetic equations, was experimentally validated. It demonstrated a laminar flow characterized by the presence of an annular zone located inside and surrounding the monoliths (u = 40–80 mm s ) and a central vortex with very low velocities (u = 3.5–8 mm s ). The simulation study showed the increasing phenol selectivity to dihydroxybenzenes by the reaction temperature, while the initial HO concentration mainly affects the phenol conversion.
publishDate 2022
dc.date.none.fl_str_mv 2022
2022
2022
2022
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/282742
url http://hdl.handle.net/10261/282742
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/RTI2018-095052-B-I00
S2018/EMT-4341
http://dx.doi.org/10.3390/catal12020112
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Multidisciplinary Digital Publishing Institute
publisher.none.fl_str_mv Multidisciplinary Digital Publishing Institute
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,81155

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