Energetic evaluation of swing adsorption processes for CO2 capture in selected MOFs and zeolites: Effect of impurities

We present a systematic computational study of Mg-MOF-74, CuBTC and zeolite 13X for CO2 separation from multi-component flue gas mixtures. The impurities' impact was evaluated at the molecular level and process conditions. Adsorption isotherms and isosteric heats of adsorption of pure (CO2, N2,...

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Autores: Bahamón García, Daniel, Díaz-Márquez, Alejandro, Gamallo Belmonte, Pablo, Vega, Lourdes F.
Tipo de documento: artigo
Estado:Versión aceptada para publicación
Data de publicação:2018
País:España
Recursos:Universidad de Barcelona
Repositório:Dipòsit Digital de la UB
OAI Identifier:oai:diposit.ub.edu:2445/141735
Acesso em linha:https://hdl.handle.net/2445/141735
Access Level:Acceso aberto
Palavra-chave:Mètode de Montecarlo
Captura i emmagatzematge de diòxid de carboni
Zeolites
Monte Carlo method
Carbon sequestration
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spelling Energetic evaluation of swing adsorption processes for CO2 capture in selected MOFs and zeolites: Effect of impuritiesBahamón García, DanielDíaz-Márquez, AlejandroGamallo Belmonte, PabloVega, Lourdes F.Mètode de MontecarloCaptura i emmagatzematge de diòxid de carboniZeolitesMonte Carlo methodCarbon sequestrationZeolitesWe present a systematic computational study of Mg-MOF-74, CuBTC and zeolite 13X for CO2 separation from multi-component flue gas mixtures. The impurities' impact was evaluated at the molecular level and process conditions. Adsorption isotherms and isosteric heats of adsorption of pure (CO2, N2, O2, H2O, SO2 and NO2) components, binary and ternary mixtures were obtained from Grand Canonical Monte Carlo simulations. Working capacities, purities, recoveries and exergetic performances were evaluated for VSA/PSA/TSA processes. Results show that NO2 has a negligible effect in the studied range. For H2O and SO2 the energy requirements are reduced as the impurity content increases and recovery and purity increase, up to an 'optimal' point where a competition for CO2 preferred adsorption sites produces a sharp drop in purity and the energetic index grows exponentially. The minimum energy requirement were obtained for TSA at a desorbing temperature of 443 K in the three materials, with impurities of 1% H2O for CuBTC, 0.5% H2O for Mg-MOF-74 and 0.02% H2O for 13X, obtaining values of 1.13, 0.55 and 0.58 GJ/tCO2, respectively. Hybrid VTSA processes with impurities content in the feed mixture and CCS specifications achieve energy performances of 0.36 GJ/tCO2 and 0.46 GJ/tCO2 with Mg-MOF-74 and 13X, respectively. Mg-MOF-74 stands up as an attractive material for VTSA processes, presenting higher working capacities, purities and second-law efficiencies, with lower energy consumptions, also showing a better 'buffer' behavior than zeolite 13X when trace impurities are present. This work represents the first quantitative assessment of the process performance of MOFs adsorbents in swing adsorption process for CO2 capture considering impurities effects. Results reinforce the validity of molecular simulations for guiding the optimization of these processes.Elsevier B.V.2018info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionapplication/pdfhttps://hdl.handle.net/2445/141735Articles publicats en revistes (Ciència dels Materials i Química Física)reponame:Dipòsit Digital de la UBinstname:Universidad de BarcelonaInglésVersió postprint del document publicat a: https://doi.org/10.1016/j.cej.2018.02.094Chemical Engineering Journal, 2018, vol. 342, p. 458-473https://doi.org/10.1016/j.cej.2018.02.094cc-by-nc-nd (c) Elsevier B.V., 2018http://creativecommons.org/licenses/by-nc-nd/3.0/esinfo:eu-repo/semantics/openAccessoai:diposit.ub.edu:2445/1417352026-05-27T06:46:51Z
dc.title.none.fl_str_mv Energetic evaluation of swing adsorption processes for CO2 capture in selected MOFs and zeolites: Effect of impurities
title Energetic evaluation of swing adsorption processes for CO2 capture in selected MOFs and zeolites: Effect of impurities
spellingShingle Energetic evaluation of swing adsorption processes for CO2 capture in selected MOFs and zeolites: Effect of impurities
Bahamón García, Daniel
Mètode de Montecarlo
Captura i emmagatzematge de diòxid de carboni
Zeolites
Monte Carlo method
Carbon sequestration
Zeolites
title_short Energetic evaluation of swing adsorption processes for CO2 capture in selected MOFs and zeolites: Effect of impurities
title_full Energetic evaluation of swing adsorption processes for CO2 capture in selected MOFs and zeolites: Effect of impurities
title_fullStr Energetic evaluation of swing adsorption processes for CO2 capture in selected MOFs and zeolites: Effect of impurities
title_full_unstemmed Energetic evaluation of swing adsorption processes for CO2 capture in selected MOFs and zeolites: Effect of impurities
title_sort Energetic evaluation of swing adsorption processes for CO2 capture in selected MOFs and zeolites: Effect of impurities
dc.creator.none.fl_str_mv Bahamón García, Daniel
Díaz-Márquez, Alejandro
Gamallo Belmonte, Pablo
Vega, Lourdes F.
author Bahamón García, Daniel
author_facet Bahamón García, Daniel
Díaz-Márquez, Alejandro
Gamallo Belmonte, Pablo
Vega, Lourdes F.
author_role author
author2 Díaz-Márquez, Alejandro
Gamallo Belmonte, Pablo
Vega, Lourdes F.
author2_role author
author
author
dc.subject.none.fl_str_mv Mètode de Montecarlo
Captura i emmagatzematge de diòxid de carboni
Zeolites
Monte Carlo method
Carbon sequestration
Zeolites
topic Mètode de Montecarlo
Captura i emmagatzematge de diòxid de carboni
Zeolites
Monte Carlo method
Carbon sequestration
Zeolites
description We present a systematic computational study of Mg-MOF-74, CuBTC and zeolite 13X for CO2 separation from multi-component flue gas mixtures. The impurities' impact was evaluated at the molecular level and process conditions. Adsorption isotherms and isosteric heats of adsorption of pure (CO2, N2, O2, H2O, SO2 and NO2) components, binary and ternary mixtures were obtained from Grand Canonical Monte Carlo simulations. Working capacities, purities, recoveries and exergetic performances were evaluated for VSA/PSA/TSA processes. Results show that NO2 has a negligible effect in the studied range. For H2O and SO2 the energy requirements are reduced as the impurity content increases and recovery and purity increase, up to an 'optimal' point where a competition for CO2 preferred adsorption sites produces a sharp drop in purity and the energetic index grows exponentially. The minimum energy requirement were obtained for TSA at a desorbing temperature of 443 K in the three materials, with impurities of 1% H2O for CuBTC, 0.5% H2O for Mg-MOF-74 and 0.02% H2O for 13X, obtaining values of 1.13, 0.55 and 0.58 GJ/tCO2, respectively. Hybrid VTSA processes with impurities content in the feed mixture and CCS specifications achieve energy performances of 0.36 GJ/tCO2 and 0.46 GJ/tCO2 with Mg-MOF-74 and 13X, respectively. Mg-MOF-74 stands up as an attractive material for VTSA processes, presenting higher working capacities, purities and second-law efficiencies, with lower energy consumptions, also showing a better 'buffer' behavior than zeolite 13X when trace impurities are present. This work represents the first quantitative assessment of the process performance of MOFs adsorbents in swing adsorption process for CO2 capture considering impurities effects. Results reinforce the validity of molecular simulations for guiding the optimization of these processes.
publishDate 2018
dc.date.none.fl_str_mv 2018
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/141735
url https://hdl.handle.net/2445/141735
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Versió postprint del document publicat a: https://doi.org/10.1016/j.cej.2018.02.094
Chemical Engineering Journal, 2018, vol. 342, p. 458-473
https://doi.org/10.1016/j.cej.2018.02.094
dc.rights.none.fl_str_mv cc-by-nc-nd (c) Elsevier B.V., 2018
http://creativecommons.org/licenses/by-nc-nd/3.0/es
info:eu-repo/semantics/openAccess
rights_invalid_str_mv cc-by-nc-nd (c) Elsevier B.V., 2018
http://creativecommons.org/licenses/by-nc-nd/3.0/es
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Elsevier B.V.
publisher.none.fl_str_mv Elsevier B.V.
dc.source.none.fl_str_mv Articles publicats en revistes (Ciència dels Materials i Química Física)
reponame:Dipòsit Digital de la UB
instname:Universidad de Barcelona
instname_str Universidad de Barcelona
reponame_str Dipòsit Digital de la UB
collection Dipòsit Digital de la UB
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,301603

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