About: Understanding CO(2) Adsorption in CuBTC MOF: Comparing Combined DFT-ab Initio Calculations with Microcalorimetry Experiments

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://dx.doi.org/10.1021/jp206002d
Description	A combined experimental and theoretical investigation of CO(2) adsorption in the metal organic framework CuBTC is presented. Adsorption enthalpies were measured as a function of coverage up to 13 mmol g(-1) adsorbed amount (corresponding roughly to CO(2)/Cu = 5:2) by a Tian-Calvet-type microcalorimeter. Experimetal data are interpreted based on accurate calculations employing a combined DFT-ab initio computational scheme. CO(2) molecules adsorb preferentially on coordinatively unsaturated sites for coverages below CO(2)/Cu = 1:1; at higher coverages (up to CO(2)/Cu = 5:3), CO(2) adsorbs in cage window sites; and at higher coverages, the sites in cage centers and in large cages start to be occupied. Experimental adsorption enthalpies are almost constant (-29 kJ mol(-1)) up to the CO(2)/Cu = 5:3 coverage, suggesting a homogeneity of adsorption sites. However, calculations clearly show that adsorption sites in CuBTC are rather heterogeneous. A combined experimental and theoretical investigation of CO(2) adsorption in the metal organic framework CuBTC is presented. Adsorption enthalpies were measured as a function of coverage up to 13 mmol g(-1) adsorbed amount (corresponding roughly to CO(2)/Cu = 5:2) by a Tian-Calvet-type microcalorimeter. Experimetal data are interpreted based on accurate calculations employing a combined DFT-ab initio computational scheme. CO(2) molecules adsorb preferentially on coordinatively unsaturated sites for coverages below CO(2)/Cu = 1:1; at higher coverages (up to CO(2)/Cu = 5:3), CO(2) adsorbs in cage window sites; and at higher coverages, the sites in cage centers and in large cages start to be occupied. Experimental adsorption enthalpies are almost constant (-29 kJ mol(-1)) up to the CO(2)/Cu = 5:3 coverage, suggesting a homogeneity of adsorption sites. However, calculations clearly show that adsorption sites in CuBTC are rather heterogeneous. (en)
Title	Understanding CO(2) Adsorption in CuBTC MOF: Comparing Combined DFT-ab Initio Calculations with Microcalorimetry Experiments Understanding CO(2) Adsorption in CuBTC MOF: Comparing Combined DFT-ab Initio Calculations with Microcalorimetry Experiments (en)
skos:prefLabel	Understanding CO(2) Adsorption in CuBTC MOF: Comparing Combined DFT-ab Initio Calculations with Microcalorimetry Experiments Understanding CO(2) Adsorption in CuBTC MOF: Comparing Combined DFT-ab Initio Calculations with Microcalorimetry Experiments (en)
skos:notation	RIV/00216208:11310/11:10099030!RIV12-MSM-11310___
http://linked.open...avai/riv/aktivita	P S Z
http://linked.open...avai/riv/aktivity	P(7E09111), S, Z(MSM0021620857)
http://linked.open...iv/cisloPeriodika	36
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Nachtigall, Petr Grajciar, Lukáš
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	Univerzita Karlova v Praze / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	236793
http://linked.open...ai/riv/idVysledku	RIV/00216208:11310/11:10099030
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	BASIS-SETS; HIGH-CAPACITY; MOLECULAR-SIEVE; HYDROGEN STORAGE; TRANSITION-METALS; NEUTRON-DIFFRACTION; CARBON-DIOXIDE; CU-BTC; COORDINATIVELY UNSATURATED SITES; METAL-ORGANIC FRAMEWORK (en)
http://linked.open.../riv/klicoveSlovo	NEUTRON-DIFFRACTION BASIS-SETS CARBON-DIOXIDE COORDINATIVELY UNSATURATED SITES CU-BTC HIGH-CAPACITY HYDROGEN STORAGE METAL-ORGANIC FRAMEWORK MOLECULAR-SIEVE TRANSITION-METALS
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[F88E164C8801]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry C
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...vavai/riv/projekt	MOFs As Catalysts and Adsorbents: Discovery and Engeneering of Materials for Industrial Applications
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	115
http://linked.open...iv/tvurceVysledku	Grajciar, Lukáš Nachtigall, Petr Chang, Jong-San Llewellyn, Philip L Wiersum, Andrew D
http://linked.open...ain/vavai/riv/wos	000294701600040
http://linked.open...n/vavai/riv/zamer	Nové molekulární systémy pro pokročilé aplikace prospěšné pro zdraví a šetrné k životnímu prostředí
issn	1932-7447
number of pages	9 (xsd:int)
http://bibframe.org/vocab/doi	10.1021/jp206002d
http://localhost/t...ganizacniJednotka	11310

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