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Experimental and Theoretical Evaluation of the Thermodynamics of the Carbonation Reaction of ZIF-8 and Its Close-Packed Polymorph with Carbon Dioxide

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cris.lastimport.scopus2024-02-12T20:19:34Z
dc.abstract.enWe report the first experimental and theoretical evaluation of the thermodynamic driving force for the reaction of metal–organic framework (MOF) materials with carbon dioxide, leading to a metal–organic carbonate phase. Carbonation upon exposure of MOFs to CO2 is a significant concern for the design and deployment of such materials in carbon storage technologies, and this work shows that the formation of a carbonate material from the popular SOD-topology framework material ZIF-8, as well as its dense-packed dia-topology polymorph, is significantly exothermic. With knowledge of the crystal structure of the starting and final phases in the carbonation reaction, we have also identified periodic density functional theory approaches that most closely reproduce the measured reaction enthalpies. This development now permits the use of advanced theoretical calculations to calculate the driving forces behind the carbonation of zeolitic imidazolate frameworks with reasonable accuracy.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorXu, Yizhi
dc.contributor.authorNavrotsky, Alexandra
dc.contributor.authorFriščić, Tomislav
dc.contributor.authorArhangelskis, Mihails
dc.contributor.authorLennox, Cameron B.
dc.contributor.authorLeonel, Gerson J.
dc.date.accessioned2024-01-25T00:07:50Z
dc.date.available2024-01-25T00:07:50Z
dc.date.issued2023
dc.description.financeNie dotyczy
dc.description.number39
dc.description.volume127
dc.identifier.doi10.1021/ACS.JPCC.3C04135
dc.identifier.issn1932-7447
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/106748
dc.identifier.weblinkhttps://pubs.acs.org/doi/pdf/10.1021/acs.jpcc.3c04135
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofJournal of Physical Chemistry C
dc.relation.pages19520-19526
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.titleExperimental and Theoretical Evaluation of the Thermodynamics of the Carbonation Reaction of ZIF-8 and Its Close-Packed Polymorph with Carbon Dioxide
dc.typeJournalArticle
dspace.entity.typePublication