Publication:
High CO2 selectivity of an amine-functionalized Metal organic framework in adsorption-based and membrane-based gas separations

dc.contributor.departmentDepartment of Chemical and Biological Engineering
dc.contributor.departmentGraduate School of Sciences and Engineering
dc.contributor.kuauthorEruçar, İlknur
dc.contributor.kuauthorKeskin, Seda
dc.contributor.schoolcollegeinstituteCollege of Engineering
dc.contributor.schoolcollegeinstituteGRADUATE SCHOOL OF SCIENCES AND ENGINEERING
dc.date.accessioned2024-11-09T22:51:16Z
dc.date.issued2013
dc.description.abstractMolecular simulations were used to assess the potential of a new amine-functionalized metal organic framework (MOF), Zn-aminotriazolato-oxalate (Zn-Atz), in adsorption-based and membrane-based gas separations. Single-component adsorption isotherms for CO2, H-2, CH4, and N-2 were computed and compared with the available experimental isotherm data. The good agreement between experiments and simulations motivated us to predict adsorption equilibria and transport rates of CH4/H-2, CO2/H-2, CO2/CH4, and CO2/N-2 mixtures in Zn-Atz. We then used this molecular-level information to evaluate adsorption selectivity, permeation selectivity, working capacity, gas permeability, and sorbent selection parameter of Zn-Atz for CH4/H-2, CO2/H-2, CO2/CH4, and CO2/N-2 separations. The separation performance of Zn-Atz was compared with several other nanoporous adsorbents and membranes. Finally, the selectivity and permeability of mixed matrix membranes where Zn-Atz was used as filler particles were evaluated by combining molecular simulations and continuum modeling. Our results showed that this amine-functionalized MOF is a very good candidate especially for separation of CO2 from other gases both in adsorption-based and membrane-based separations due to its high affinity for CO2.
dc.description.indexedbyWOS
dc.description.indexedbyScopus
dc.description.issue9
dc.description.openaccessNO
dc.description.publisherscopeInternational
dc.description.sponsoredbyTubitakEuN/A
dc.description.sponsorshipEuropean Commission [FP7-PEOPLE-2010-RG (COMMOF-268142)] Financial support provided by the European Commission Marie Curie International Reintegration Grant FP7-PEOPLE-2010-RG (COMMOF-268142) is gratefully acknowledged. We thank Basak Akdas for valuable discussions.
dc.description.volume52
dc.identifier.doi10.1021/ie303343m
dc.identifier.issn0888-5885
dc.identifier.quartileQ2
dc.identifier.scopus2-s2.0-84874832157
dc.identifier.urihttps://doi.org/10.1021/ie303343m
dc.identifier.urihttps://hdl.handle.net/20.500.14288/6820
dc.identifier.wos315937000038
dc.keywordsCarbon-dioxide
dc.keywordsMolecular simulations
dc.keywordsForce-field
dc.keywordsMixtures
dc.keywordsDiffusion
dc.keywordsSorption
dc.keywordsCapture
dc.keywordsCh4/h-2
dc.keywordsEquilibria
dc.keywordsDesign
dc.language.isoeng
dc.publisherAmer Chemical Soc
dc.relation.ispartofIndustrial & Engineering Chemistry Research
dc.subjectEngineering
dc.subjectChemical engineering
dc.titleHigh CO2 selectivity of an amine-functionalized Metal organic framework in adsorption-based and membrane-based gas separations
dc.typeJournal Article
dspace.entity.typePublication
local.contributor.kuauthorEruçar, İlknur
local.contributor.kuauthorKeskin, Seda
local.publication.orgunit1GRADUATE SCHOOL OF SCIENCES AND ENGINEERING
local.publication.orgunit1College of Engineering
local.publication.orgunit2Department of Chemical and Biological Engineering
local.publication.orgunit2Graduate School of Sciences and Engineering
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