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dc.contributor.authorYu, Decai
dc.contributor.authorYazaydin, A. Ozgur
dc.contributor.authorLane, Joseph R.
dc.contributor.authorDietzel, Pascal D. C.
dc.contributor.authorSnurr, Randall Q.
dc.date.accessioned2013-11-11T04:01:14Z
dc.date.available2013-11-11T04:01:14Z
dc.date.copyright2013
dc.date.issued2013
dc.identifier.citationYu, D., Yazaydin, A. O., Lane, J. R., Dietzel, P. D. C., & Snurr, R. Q. (2013). A combined experimental and quantum chemical study of CO₂ adsorption in the metal–organic framework CPO-27 with different metals. Chemical Science, 4(9), 3544.en_NZ
dc.identifier.urihttps://hdl.handle.net/10289/8161
dc.description.abstractA first principles study of CO₂ adsorption is presented for a group of metal–organic frameworks (MOFs) known as CPO-27-M, where M = Mg, Mn, Fe, Co, Ni, Cu, and Zn. These materials consist of one-dimensional channels with a high concentration of open metal sites and have been identified as among the most promising MOFs for CO₂ capture. In addition, extensive, high-pressure, experimental adsorption results are reported for CO₂, CH₄, and N₂ at temperatures ranging from 278 K to 473 K. Isosteric heats of adsorption were calculated from the variable-temperature isotherms. The binding energies of CO₂ calculated using an MP2-based QM/MM method are in good agreement with those obtained from experiments. The relative CO₂ binding strengths for the different transition metals can be explained by the relative strength of electrostatic interactions caused by the effective charge of the metal atom in the direction of the open metal site induced by incomplete screening of 3d electrons. The Mn, Fe, Co, Ni, and Cu versions of CPO-27 are predicted to be anti-ferromagnetic in their ground states. Selectivities for CO₂ over CH4 or N₂ were calculated from the experimental isotherms using ideal adsorbed solution theory.en_NZ
dc.language.isoenen_NZ
dc.publisherThe Royal Society of Chemistryen_NZ
dc.relation.ispartofChemical Science
dc.relation.urihttp://pubs.rsc.org/en/content/articlelanding/2013/SC/c3sc51319j#!divAbstracten_NZ
dc.subjectchemistryen_NZ
dc.titleA combined experimental and quantum chemical study of CO₂ adsorption in the metal–organic framework CPO-27 with different metalsen_NZ
dc.typeJournal Articleen_NZ
dc.identifier.doi10.1039/c3sc51319jen_NZ
dc.relation.isPartOfChemical Scienceen_NZ
pubs.begin-page3544en_NZ
pubs.elements-id38825
pubs.end-page3556en_NZ
pubs.issue9en_NZ
pubs.volume4en_NZ


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