CO2 adsorption in alkali cation exchanged Y faujasites: A quantum chemical study compared to experiments

Plant, David F.; Maurin, Guillaume; Deroche, Irena; Gaberova, L.; Llewellyn, Philip L.

doi:10.1016/j.cplett.2006.05.096

Cited by 66 publications

(57 citation statements)

References 23 publications

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“…The Li + −O(CO 2 ) and Na + −O(CO 2 ) distances are reported in Å mental and theoretical results for the adsorption of CO 2 in faujasite X (Barrer and Gibbons 1965) or other gases in various zeolite systems (Bezus et al 1971;Dzhigit et al 1971) which has been usually attributed to the strongest polarizing power of Li + . These simulated enthalpies at the initial stage of adsorption estimated to be −38.4 kJ·mol −1 and −31.3 kJ·mol −1 at 323 K for LiY and NaY, respectively, are also in good agreement with those previously calculated using a combination of both DFT calculations and microcalorimetry measurements (Plant et al 2006).…”

Section: Resultssupporting

confidence: 80%

“…This study allowed us to provide a complete description of the adsorption mechanism in a wide range of pressure which mainly involves interactions between the adsorbates and the sodium ions located in different crystallographic positions within the supercage. It was completed by a quantum chemical study based on DFT calculations which predicted the cation-CO 2 geometries and the associated enthalpies in a series of alkali cation exchanged YFaujasite (Plant et al 2006). Here, we propose to investigate the adsorption of CO 2 in both LiY and NaY at high temperature using Grand Canonical Monte Carlo (GCMC) simulations and adsorption measurements, which is particularly interesting for both fundamental and applied research as the industrial PSA process can be operated at high temperatures for the removal and recovery of carbon dioxide from hot fuel gas streams (Gaffney et al 1999).…”

Section: Introductionmentioning

confidence: 99%

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CO2 adsorption in LiY and NaY at high temperature: molecular simulations compared to experiments

et al. 2007

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Grand Canonical Monte Carlo simulations combined with adsorption measurements have been carried out to gain further insight into the CO 2 adsorption process at the microscopic scale in both LiY and NaY faujasites at various temperatures. A new Li + −CO 2 force field derived by ab initio calculations was validated by a reasonable agreement between the simulated isotherms and those obtained by experiments in a wide range of temperature (from 323 K to 473 K). In addition, the microscopic mechanisms of CO 2 adsorption in both systems, consistent with the trends observed for the simulated differential enthalpies of adsorption as a function of the loading, were proposed. It was observed that two different types of adsorption behaviour exist for NaY and LiY at 323 K and 373 K, mainly caused by the significant more exposed position of the SII Na + from the six-ring plane of the supercage compared to those occupied by the SII Li + , whereas at higher temperature, both faujasites exhibit the same flat profile for the differential enthalpy of adsorption as a function of loading.

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Section: Resultssupporting

confidence: 80%

Section: Introductionmentioning

confidence: 99%

CO2 adsorption in LiY and NaY at high temperature: molecular simulations compared to experiments

et al. 2007

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“…The adsorption of CO 2 has been most frequently studied on ion-exchanged zeolites A, X, and Y (Delaval and De Lara 1981;Shiralkar and Kulkarni 1984;Siriwardane et al 2001;Maurin et al 2005;Plant et al 2006;Walton et al 2006). However, there has not been a systematic investigation of CO 2 adsorption on both MCM-22 and MCM-49 zeolites containing alkali metal cations from Li + to Cs + .…”

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confidence: 97%

Synthesis and adsorption investigations of zeolites MCM-22 and MCM-49 modified by alkali metal cations

2007

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Ion exchange was made on MCM-22 and MCM-49 zeolites with different Si/Al molar ratios, with Li + , Na + , K + , and Cs + ions and the study of the influence of alkali metal cations on CO 2 adsorption properties was performed. The degree of ion-exchange decreased for larger cations (Cs + ) apparently due to steric hindrances. The exchange with different cations led to a decrease in the surface area and the micropore volume. Our study shows that the adsorption capacity of the tested zeolites depends significantly on the nature and the concentration of the charge-compensating cations. The highest CO 2 adsorption capacity was obtained on the MWW zeolites with the lowest Si/Al molar ratio and the Li + or K + cations.Keywords MCM-22 zeolite · MCM-49 zeolite · Alkali metal cation exchange · N 2 and CO 2 adsorption Abbreviations S BET BET surface area, m 2 /g S external external surface area, m 2 /g V total total pore volume, cm 3 /g V micro micropore volume, cm 3 /g K H Henry's constant, cm 3 /g STP

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“…Numerous papers concerning CO 2 adsorption on zeolites A (Delaval and De Lara 1981;Amari et al 1991), faujasites X and Y (Barrer and Gibbons 1965;Khelifa et al 1999;Hasegawa et al 2001;Walton et al 2006;Plant et al 2006), mordenites (Amari et al 1992), ZSM-5 (Yamazaki et al 1993;Dunne et al 1996;Katoh et al 2000), and chabazites (Zhang et al 2008) can be found in the literature investigating CO 2 adsorption to determine the effect of the structure and cation type on the adsorption equilibrium and energetics of the adsorption process. Much research effort has been focused on the CO 2 adsorption on NaX and NaY at ambient temperature (Maurin et al 2005;Plant et al 2006Plant et al , 2007 and more recently in NaY and LiY at high temperatures ) using a combination of Grand Canonical Monte Carlo simulations and microcalorimetry/gravimetry measurements. It has been clearly established that the extraframework cations compensating the negative charge of the faujasite framework, play a decisive role in adsorption on these materials.…”

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confidence: 98%

Isosteric heats of adsorption of carbon dioxide on zeolite MCM-22 modified by alkali metal cations

2009

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Adsorption isotherms of carbon dioxide were measured on cation-exchanged (Li + , Na + , K + , Cs + ) MCM-22 zeolite with the molar ratio of Si/Al = 15 and series of Na-MCM-22 of Si/Al molar ratios varying in the range from 15 to 40 at 273, 293, 313 and 333 K. Based on the known temperature dependence of CO 2 adsorption, isosteric heats of adsorption were calculated. The obtained dependences of isosteric heats related to the amount of CO 2 adsorbed have provided detailed insight into the interaction of carbon dioxide molecule with alkali metal cations.Keywords MCM-22 zeolite · Alkali metal cation exchange · CO 2 adsorption · Isosteric heat of adsorption Abbreviations S BET BET surface area, m 2 /g S external external surface area, m 2 /g V total total pore volume, cm 3 /g V micro micropore volume, cm 3 /g q st isosteric heat of adsorption, kJ/mol R gas constant, kJ/mol·deg

show abstract

CO2 adsorption in alkali cation exchanged Y faujasites: A quantum chemical study compared to experiments

Cited by 66 publications

References 23 publications

CO2 adsorption in LiY and NaY at high temperature: molecular simulations compared to experiments

CO2 adsorption in LiY and NaY at high temperature: molecular simulations compared to experiments

Synthesis and adsorption investigations of zeolites MCM-22 and MCM-49 modified by alkali metal cations

Isosteric heats of adsorption of carbon dioxide on zeolite MCM-22 modified by alkali metal cations

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