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Statements

Subject Item
n2:RIV%2F00216208%3A11310%2F14%3A10191214%21RIV15-MSM-11310___
rdf:type
skos:Concept n20:Vysledek
rdfs:seeAlso
http://ac.els-cdn.com/S0920586113005117/1-s2.0-S0920586113005117-main.pdf?_tid=dfafbea2-b294-11e4-bae6-00000aacb35f&acdnat=1423731500_750f7c1284a65a83d09e996d40628c32
dcterms:description
Many technological processes, mainly in the energy sector, require separation of carbon dioxide from gas mixtures. For that purpose medium and large pore zeolites can be used, provided that the differential CO2 adsorption energy allows thermodynamic separation under equilibrium conditions. Hence the convenience to have a precise knowledge (at the molecular level) about the factors that control CO2 interaction with zeolites, and faujasite-type zeolites in particular, are most relevant in this context on account of their relatively high adsorption capacity. We report on a detailed spectroscopic, calorimetric and theoretical study on the effect of composition on equilibrium CO2 adsorption in alkali-metal exchanged faujasite-type zeolites, which, by combining experimental results with calculations performed at the DFT/CC level on a periodic model of the zeolite yields fine details on the CO2 adsorption complexes and corresponding gas-solid interaction energy. The results obtained are discussed in the broader context of other literature reports; showing, in particular, how the DFT/CC computational approach gives interaction energy values that are in better agreement with experimental data than those obtained using some other computational methods, which show larger limitations to account properly for dispersion interactions. We found out that: (i) dispersion interactions account for about 50% of the overall adsorption enthalpy of CO2 molecules in FAU zeolites, (ii) a very low (experimentally non-detectable) population of sites III and III' was found for FAU zeolite with Si/Al ratio 2.55:1 and all CO2 molecules are adsorbed on sites II and are tilted toward the zeolite wall due to the stabilizing effect of dispersion interactions between CO2 and zeolite, and (iii) minor heterogeneity of adsorption sites present in the FAU samples originating from differences in the number and geometry of Al atoms in the 6R of sites II. Many technological processes, mainly in the energy sector, require separation of carbon dioxide from gas mixtures. For that purpose medium and large pore zeolites can be used, provided that the differential CO2 adsorption energy allows thermodynamic separation under equilibrium conditions. Hence the convenience to have a precise knowledge (at the molecular level) about the factors that control CO2 interaction with zeolites, and faujasite-type zeolites in particular, are most relevant in this context on account of their relatively high adsorption capacity. We report on a detailed spectroscopic, calorimetric and theoretical study on the effect of composition on equilibrium CO2 adsorption in alkali-metal exchanged faujasite-type zeolites, which, by combining experimental results with calculations performed at the DFT/CC level on a periodic model of the zeolite yields fine details on the CO2 adsorption complexes and corresponding gas-solid interaction energy. The results obtained are discussed in the broader context of other literature reports; showing, in particular, how the DFT/CC computational approach gives interaction energy values that are in better agreement with experimental data than those obtained using some other computational methods, which show larger limitations to account properly for dispersion interactions. We found out that: (i) dispersion interactions account for about 50% of the overall adsorption enthalpy of CO2 molecules in FAU zeolites, (ii) a very low (experimentally non-detectable) population of sites III and III' was found for FAU zeolite with Si/Al ratio 2.55:1 and all CO2 molecules are adsorbed on sites II and are tilted toward the zeolite wall due to the stabilizing effect of dispersion interactions between CO2 and zeolite, and (iii) minor heterogeneity of adsorption sites present in the FAU samples originating from differences in the number and geometry of Al atoms in the 6R of sites II.
dcterms:title
Adsorption of CO 2 in FAU zeolites: Effect of zeolite composition Adsorption of CO 2 in FAU zeolites: Effect of zeolite composition
skos:prefLabel
Adsorption of CO 2 in FAU zeolites: Effect of zeolite composition Adsorption of CO 2 in FAU zeolites: Effect of zeolite composition
skos:notation
RIV/00216208:11310/14:10191214!RIV15-MSM-11310___
n3:aktivita
n9:P n9:I
n3:aktivity
I, P(GBP106/12/G015)
n3:cisloPeriodika
May 15 (2014)
n3:dodaniDat
n12:2015
n3:domaciTvurceVysledku
Viet Thang, Ho n5:1747681 n5:8634742
n3:druhVysledku
n10:J
n3:duvernostUdaju
n15:S
n3:entitaPredkladatele
n14:predkladatel
n3:idSjednocenehoVysledku
1707
n3:idVysledku
RIV/00216208:11310/14:10191214
n3:jazykVysledku
n19:eng
n3:klicovaSlova
Adsorption calorimetry; Zeolite; Carbon capture and storage; CO2; DFT/CC
n3:klicoveSlovo
n7:CO2 n7:Carbon%20capture%20and%20storage n7:Adsorption%20calorimetry n7:Zeolite n7:DFT%2FCC
n3:kodStatuVydavatele
NL - Nizozemsko
n3:kontrolniKodProRIV
[B7CB937A12A9]
n3:nazevZdroje
Catalysis Today
n3:obor
n17:CF
n3:pocetDomacichTvurcuVysledku
3
n3:pocetTvurcuVysledku
7
n3:projekt
n11:GBP106%2F12%2FG015
n3:rokUplatneniVysledku
n12:2014
n3:svazekPeriodika
227
n3:tvurceVysledku
Areán, Carlos Otero Viet Thang, Ho Grajciar, Lukáš Bulánek, Roman Frýdová, Eva Bludský, Ota Nachtigall, Petr
n3:wos
000332412900009
s:issn
0920-5861
s:numberOfPages
7
n18:doi
10.1016/j.cattod.2013.10.036
n16:organizacniJednotka
11310