Structure–Thermodynamic‐Property Relationships in Cyanovinyl‐Based Microporous Polymer Networks for the Future Design of Advanced Carbon Capture Materials

dc.contributor.authorYassin, Ali
dc.contributor.authorTrunk, Matthias Georg
dc.contributor.authorCzerny, Frank
dc.contributor.authorFayon, Pierre
dc.contributor.authorTrewin, Abbie
dc.contributor.authorSchmidt, Johannes
dc.contributor.authorThomas, Arne
dc.date.accessioned2019-04-02T15:34:32Z
dc.date.available2019-04-02T15:34:32Z
dc.date.issued2017
dc.description.abstractNitrogen‐rich solid absorbents, which have been immensely tested for carbon dioxide capture, seem until this date to be without decisive molecular engineering or design rules. Here, a family of cyanovinylene‐based microporous polymers synthesized under metal‐catalyzed conditions is reported as a promising candidate for advanced carbon capture materials. These networks reveal that isosteric heats of CO2 adsorption are directly proportional to the amount of their functional group. Motivated by this finding, polymers produced under base‐catalyzed conditions with tailored quantities of cyanovinyl content confirm the systematical tuning of their sorption enthalpies to reach 40 kJ mol−1. This value is among the highest reported to date in carbonaceous networks undergoing physisorption. A six‐point‐plot reveals that the structure–thermodynamic‐property relationship is linearly proportional and can thus be perfectly fitted to tailor‐made values prior to experimental measurements. Dynamic simulations show a bowl‐shaped region within which CO2 is able to sit and interact with its conjugated surrounding, while theoretical calculations confirm the increase of binding sites with the increase of Ph-CC=(CN)-Ph functionality in a network. This concept presents a distinct method for the future design of carbon dioxide capturing materials.en
dc.description.sponsorshipEC/FP7/278593/EU/Organic Zeolites/ORGZEOen
dc.identifier.eissn1616-3028
dc.identifier.issn1616-301X
dc.identifier.urihttps://depositonce.tu-berlin.de/handle/11303/9275
dc.identifier.urihttp://dx.doi.org/10.14279/depositonce-8352
dc.language.isoenen
dc.relation.ispartof10.14279/depositonce-7165
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subject.ddc540 Chemie und zugeordnete Wissenschaftende
dc.subject.otheramorphous polymer modelingen
dc.subject.othercarbon captureen
dc.subject.othercyanovinylene microporous polymersen
dc.subject.othersorption enthalpyen
dc.subject.otherstructure–property relationshipsen
dc.titleStructure–Thermodynamic‐Property Relationships in Cyanovinyl‐Based Microporous Polymer Networks for the Future Design of Advanced Carbon Capture Materialsen
dc.typeArticleen
dc.type.versionacceptedVersionen
dcterms.bibliographicCitation.articlenumber1700233en
dcterms.bibliographicCitation.doi10.1002/adfm.201700233en
dcterms.bibliographicCitation.issue26en
dcterms.bibliographicCitation.journaltitleAdvanced functional materialsen
dcterms.bibliographicCitation.originalpublishernameWiley-VCHen
dcterms.bibliographicCitation.originalpublisherplaceWeinheimen
dcterms.bibliographicCitation.volume27en
tub.accessrights.dnbdomainen
tub.affiliationFak. 2 Mathematik und Naturwissenschaften>Inst. Chemie>FG Funktionsmaterialiende
tub.affiliation.facultyFak. 2 Mathematik und Naturwissenschaftende
tub.affiliation.groupFG Funktionsmaterialiende
tub.affiliation.instituteInst. Chemiede
tub.publisher.universityorinstitutionTechnische Universität Berlinen
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