The Structure of Adsorbed CO2 in Slitlike Micropores at Low and High Temperature and the Resulting Micropore Size Distribution Based on GCMC Simulations

Samios, S.; Stubos, A.K.; Papadopoulos, George K.; Kanellopoulos, N.K.; Rigas, Fotis

doi:10.1006/jcis.1999.6683

Cited by 47 publications

(39 citation statements)

References 26 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…The relationship between the CO 2 adsorption capacity of zeolites and the size of their pores depends particularly of the pressure (loading). Indeed, at low pressures, the density of the adsorbate is highest in the smaller pores while that is higher in larger pores at high pressures [44]. At the low pressures, the adsorbed molecules have the tendency to occupy the positions where the adsorbate-adsorbate interactions are less than the adsorbatepore interactions, corresponding to the energetically most favorable positions.…”

Section: Influence Of the Size Of Poresmentioning

confidence: 99%

Advances in principal factors influencing carbon dioxide adsorption on zeolites

Bonenfant

Kharoune

Niquette

et al. 2008

Science and Technology of Advanced Materials

273

179

View full text Add to dashboard Cite

We report the advances in the principal structural and experimental factors that might influence the carbon dioxide (CO 2 ) adsorption on natural and synthetic zeolites. The CO 2 adsorption is principally govern by the inclusion of exchangeable cations (countercations) within the cavities of zeolites, which induce basicity and an electric field, two key parameters for CO 2 adsorption. More specifically, these two parameters vary with diverse factors including the nature, distribution and number of exchangeable cations. The structure of framework also determines CO 2 adsorption on zeolites by influencing the basicity and electric field in their cavities. In fact, the basicity and electric field usually vary inversely with the Si/Al ratio. Furthermore, the CO 2 adsorption might be limited by the size of pores within zeolites and by the carbonates formation during the CO 2 chemisorption. The polarity of molecules adsorbed on zeolites represents a very important factor that influences their interaction with the electric field. The adsorbates that have the most great quadrupole moment such as the CO 2 , might interact strongly with the electric field of zeolites and this favors their adsorption. The pressure, temperature and presence of water seem to be the most important experimental conditions that influence the adsorption of CO 2 . The CO 2 adsorption increases with the gas phase pressure and decreases with the rise of temperature. The presence of water significantly decreases adsorption capacity of cationic zeolites by decreasing strength and heterogeneity of the electric field and by favoring the formation of bicarbonates. The optimization of the zeolites structural characteristics and the experimental conditions might enhance substantially their CO 2 adsorption capacity and thereby might give rise to the excellent adsorbents that may be used to capturing the industrial emissions of CO 2 .

show abstract

Section: Influence Of the Size Of Poresmentioning

confidence: 99%

Advances in principal factors influencing carbon dioxide adsorption on zeolites

Bonenfant

Kharoune

Niquette

et al. 2008

Science and Technology of Advanced Materials

273

179

View full text Add to dashboard Cite

show abstract

“…Once the quadrupole moment is eliminated from the simulations, the packing efficiency is lost. A detailed description concerning the local density and orientation profiles of CO 2 in carbon nanopores is given in previous works (Samios et al, 2000 ;Samios et al, 1997). In Figure 12 the local density profiles of a slit shaped pore with width H=2.0 nm are compared for different temperatures (253 K, 273 K, 298 K and 308 K).…”

Section: Gcmc Simulation Results -Density Profilesmentioning

confidence: 99%

“…8. Detailed pertinent work is reported elsewhere (195.5 and 308K: Samios et al, 1997 ;Samios et al, 2000, 253 and 298 K Konstantakou et al, 2007a, Konstantakou et al, 2007b, 195.5, 253 and 273 K Konstantakou et al, 2010. As expected, higher adsorption capacities are observed as temperature decreases.…”

Section: (B) Carbon Dioxide Adsorptionmentioning

confidence: 99%

“…The basic concept relies on the general dependence of the filling pressure and the pore width to the gas amount adsorbed. Since microscopic models can reproduce such a behavior adequately, the Density Functional Theory (Ravikovitch et al, 2006 ;Nguyen & Bhatia, 2004 ;Jagiello & Thommes, 2004) and the Monte Carlo simulation (Do & Do, 2005 ;Nguyen et al, 2005 ;Shao et al, 2004 ;Samios et al, 1997 ;Samios et al, 2000 ;Konstantakou et al, 2007a, Konstantakou et al, 2007b are the most accepted methodologies. A review on both methods is given by (Do & Do, 2003).…”

Section: Application Of the Simulated Adsorption Isotherms To The Chamentioning

confidence: 99%

“…However, as the precision of the microscopic models depends principally on the truthful representation of the molecules, including partial charges and atom sites, MC has been established as an efficient alternative approach. The method can give valuable information concerning the densification process in nanopores and moreover details about the packing structure of the gas molecules inside the pore can be extracted from the local density and molecule orientation profiles (Samios et al, 1997;Samios et al, 2000). The MC method is widely applicable in carbon materials with large number of studies referring to the adsorption of different gases like hydrogen, carbon dioxide, methane, nitrogen, argon etc., for several applications.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations