About: Combined Theoretical and Experimental Investigation of CO Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF

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Description	The adsorption of CO in metalorganic framework CuBTC material is investigated by a combination of theoretical and experimental approaches. The adsorption enthalpy of CO on CuBTC determined experimentally to be -29 kJ?mol-1 at the zero-coverage limit is in very good agreement with the adsorption enthalpy calculated at the combined DFTab initio level with the periodic model. Calculations show that polycarbonyl complexes cannot be formed on regular coordinatively unsaturated sites in CuBTC. Experimental IR spectra of the CO probe molecule adsorbed in CuBTC are interpreted based on calculated CO stretching frequencies. Calculations show that long-range interactions are insignificant for the CO/CuBTC system and that this system can be accurately modeled with just a Cu2(HCOO)4 cluster model of the paddle wheel. The reliability of various methods for the description of CO interaction with the Cu2+ site in CuBTC is discussed based on the experimental results and accurate coupled-cluster calculations. It is shown that standard exchange-correlation functionals do not provide a reliable description of CO interaction with coordinatively unsaturated Cu2+ sites in CuBTC. The adsorption of CO in metalorganic framework CuBTC material is investigated by a combination of theoretical and experimental approaches. The adsorption enthalpy of CO on CuBTC determined experimentally to be -29 kJ?mol-1 at the zero-coverage limit is in very good agreement with the adsorption enthalpy calculated at the combined DFTab initio level with the periodic model. Calculations show that polycarbonyl complexes cannot be formed on regular coordinatively unsaturated sites in CuBTC. Experimental IR spectra of the CO probe molecule adsorbed in CuBTC are interpreted based on calculated CO stretching frequencies. Calculations show that long-range interactions are insignificant for the CO/CuBTC system and that this system can be accurately modeled with just a Cu2(HCOO)4 cluster model of the paddle wheel. The reliability of various methods for the description of CO interaction with the Cu2+ site in CuBTC is discussed based on the experimental results and accurate coupled-cluster calculations. It is shown that standard exchange-correlation functionals do not provide a reliable description of CO interaction with coordinatively unsaturated Cu2+ sites in CuBTC. (en)
Title	Combined Theoretical and Experimental Investigation of CO Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF Combined Theoretical and Experimental Investigation of CO Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF (en)
skos:prefLabel	Combined Theoretical and Experimental Investigation of CO Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF Combined Theoretical and Experimental Investigation of CO Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF (en)
skos:notation	RIV/61388963:_____/12:00379245!RIV13-AV0-61388963
http://linked.open...avai/predkladatel	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...avai/riv/aktivita	I P Z
http://linked.open...avai/riv/aktivity	I, P(7E09111), P(LC512), Z(AV0Z40550506), Z(MSM0021620857)
http://linked.open...iv/cisloPeriodika	2
http://linked.open...vai/riv/dodaniDat	2013
http://linked.open...aciTvurceVysledku	Bludský, Ota
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	127705
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/12:00379245
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	ab initio calculations; adsorption; density functional calculations; metal-organic frameworks; microcalorimetry (en)
http://linked.open.../riv/klicoveSlovo	ab initio calculations adsorption metal-organic frameworks microcalorimetry density functional calculations
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[A1739C02F18D]
http://linked.open...i/riv/nazevZdroje	ChemPhysChem
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...vavai/riv/projekt	Center for biomolecules and complex molecular systems MOFs As Catalysts and Adsorbents: Discovery and Engeneering of Materials for Industrial Applications
http://linked.open...UplatneniVysledku	2012
http://linked.open...v/svazekPeriodika	13
http://linked.open...iv/tvurceVysledku	Bludský, Ota Grajciar, L. Nachtigall, P. Rubeš, M. Llewellyn, P. L. Wiersum, A. D.
http://linked.open...ain/vavai/riv/wos	000299637700013
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství Nové molekulární systémy pro pokročilé aplikace prospěšné pro zdraví a šetrné k životnímu prostředí
issn	1439-4235
number of pages	8 (xsd:int)
http://bibframe.org/vocab/doi	10.1002/cphc.201100602
is http://linked.open...avai/riv/vysledek of	Combined Theoretical and Experimental Investigation of CO Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF

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