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Statements

Subject Item
n2:RIV%2F00216208%3A11310%2F11%3A10099030%21RIV12-MSM-11310___
rdf:type
skos:Concept n20:Vysledek
rdfs:seeAlso
http://dx.doi.org/10.1021/jp206002d
dcterms: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.
dcterms: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
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
skos:notation
RIV/00216208:11310/11:10099030!RIV12-MSM-11310___
n20:predkladatel
n21:orjk%3A11310
n4:aktivita
n14:S n14:P n14:Z
n4:aktivity
P(7E09111), S, Z(MSM0021620857)
n4:cisloPeriodika
36
n4:dodaniDat
n13:2012
n4:domaciTvurceVysledku
n15:8634742 n15:1747681
n4:druhVysledku
n7:J
n4:duvernostUdaju
n19:S
n4:entitaPredkladatele
n16:predkladatel
n4:idSjednocenehoVysledku
236793
n4:idVysledku
RIV/00216208:11310/11:10099030
n4:jazykVysledku
n22:eng
n4:klicovaSlova
BASIS-SETS; HIGH-CAPACITY; MOLECULAR-SIEVE; HYDROGEN STORAGE; TRANSITION-METALS; NEUTRON-DIFFRACTION; CARBON-DIOXIDE; CU-BTC; COORDINATIVELY UNSATURATED SITES; METAL-ORGANIC FRAMEWORK
n4:klicoveSlovo
n6:COORDINATIVELY%20UNSATURATED%20SITES n6:CARBON-DIOXIDE n6:BASIS-SETS n6:METAL-ORGANIC%20FRAMEWORK n6:NEUTRON-DIFFRACTION n6:TRANSITION-METALS n6:HIGH-CAPACITY n6:MOLECULAR-SIEVE n6:HYDROGEN%20STORAGE n6:CU-BTC
n4:kodStatuVydavatele
US - Spojené státy americké
n4:kontrolniKodProRIV
[F88E164C8801]
n4:nazevZdroje
Journal of Physical Chemistry C
n4:obor
n8:CF
n4:pocetDomacichTvurcuVysledku
2
n4:pocetTvurcuVysledku
5
n4:projekt
n9:7E09111
n4:rokUplatneniVysledku
n13:2011
n4:svazekPeriodika
115
n4:tvurceVysledku
Chang, Jong-San Wiersum, Andrew D Llewellyn, Philip L Grajciar, Lukáš Nachtigall, Petr
n4:wos
000294701600040
n4:zamer
n12:MSM0021620857
s:issn
1932-7447
s:numberOfPages
9
n18:doi
10.1021/jp206002d
n11:organizacniJednotka
11310