Publication: High CO2 selectivity of an amine-functionalized Metal organic framework in adsorption-based and membrane-based gas separations
dc.contributor.department | Department of Chemical and Biological Engineering | |
dc.contributor.department | Graduate School of Sciences and Engineering | |
dc.contributor.kuauthor | Eruçar, İlknur | |
dc.contributor.kuauthor | Keskin, Seda | |
dc.contributor.schoolcollegeinstitute | College of Engineering | |
dc.contributor.schoolcollegeinstitute | GRADUATE SCHOOL OF SCIENCES AND ENGINEERING | |
dc.date.accessioned | 2024-11-09T22:51:16Z | |
dc.date.issued | 2013 | |
dc.description.abstract | Molecular 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.indexedby | WOS | |
dc.description.indexedby | Scopus | |
dc.description.issue | 9 | |
dc.description.openaccess | NO | |
dc.description.publisherscope | International | |
dc.description.sponsoredbyTubitakEu | N/A | |
dc.description.sponsorship | European 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.volume | 52 | |
dc.identifier.doi | 10.1021/ie303343m | |
dc.identifier.issn | 0888-5885 | |
dc.identifier.quartile | Q2 | |
dc.identifier.scopus | 2-s2.0-84874832157 | |
dc.identifier.uri | https://doi.org/10.1021/ie303343m | |
dc.identifier.uri | https://hdl.handle.net/20.500.14288/6820 | |
dc.identifier.wos | 315937000038 | |
dc.keywords | Carbon-dioxide | |
dc.keywords | Molecular simulations | |
dc.keywords | Force-field | |
dc.keywords | Mixtures | |
dc.keywords | Diffusion | |
dc.keywords | Sorption | |
dc.keywords | Capture | |
dc.keywords | Ch4/h-2 | |
dc.keywords | Equilibria | |
dc.keywords | Design | |
dc.language.iso | eng | |
dc.publisher | Amer Chemical Soc | |
dc.relation.ispartof | Industrial & Engineering Chemistry Research | |
dc.subject | Engineering | |
dc.subject | Chemical engineering | |
dc.title | High CO2 selectivity of an amine-functionalized Metal organic framework in adsorption-based and membrane-based gas separations | |
dc.type | Journal Article | |
dspace.entity.type | Publication | |
local.contributor.kuauthor | Eruçar, İlknur | |
local.contributor.kuauthor | Keskin, Seda | |
local.publication.orgunit1 | GRADUATE SCHOOL OF SCIENCES AND ENGINEERING | |
local.publication.orgunit1 | College of Engineering | |
local.publication.orgunit2 | Department of Chemical and Biological Engineering | |
local.publication.orgunit2 | Graduate School of Sciences and Engineering | |
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