Determination of Pore Size Distribution from Density Functional Theory: A Comparison of Nitrogen and Argon Results

Olivier, James P.; Conklin, W. B.; Szombathely, M. v.

doi:10.1016/s0167-2991(08)63067-0

Cited by 178 publications

(90 citation statements)

References 23 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…This conclusion is in agreement with the results of simulations obtained by density functional theory (Lastoskie et al 1994;Olivier et al 1994). The HK equation includes data relating to several characteristic properties of an adsorbate and an adsorbent.…”

Section: Resultssupporting

confidence: 89%

On the Pore Size Distributions and Fractal Dimensions of Activated Carbons Evaluated on the Basis of the Analysis of Nitrogen, Argon and Benzene Vapour Adsorption Data

Trznadel

Świątkowski

1999

Adsorption Science & Technology

View full text Add to dashboard Cite

The Dubinin-Stoeckli equation and the Horvath-Kawazoe equation have been used for the determination of the pore size distribution (PSD) for three fractions of activated carbon separated by elutriation due to their different degrees of activation (bum-off). A comparison of the PSD functions on the basis of nitrogen. argon and benzene adsorption isotherms has been undertaken. The general form of the Dubinin-Stoeckli equation has been developed for nitrogen and argon as an adsorbate. For all adsorbates studied, correctionfactors including adsorptionin mesopores were introduced. New formulaefor this correctionfactor have been proposedfor nitrogen and argon. Quantitative evaluations of PSD functions for these three different adsorbates lead to the conclusion that it is possible to use the benzene isotherm as well as the nitrogen or argon isotherms to characterise the microporous structure of the adsorbent. Comparison of the porous structure parameters was extended by a fractal analysis.

show abstract

Section: Resultssupporting

confidence: 89%

On the Pore Size Distributions and Fractal Dimensions of Activated Carbons Evaluated on the Basis of the Analysis of Nitrogen, Argon and Benzene Vapour Adsorption Data

Trznadel

Świątkowski

1999

Adsorption Science & Technology

View full text Add to dashboard Cite

show abstract

“…The pore-size distribution was determined using the density functional theory (DFT) and Dubinin-Astakhov (DA) equation (Jones et al 2007;Olivier et al 1994;Zhang et al 2010). A PerkinElmer Spectrum One Fourier transform infrared spectrometer was used to elucidate the chemical bonding in ACF based on its vibrational characteristics.…”

Section: Characterizationmentioning

confidence: 99%

Methane Adsorption Microcalorimetry of Activated Carbon Fibre Synthesized from Empty Fruit Bunch Fibre

Lee

Tan

Matsumoto

et al. 2015

Adsorption Science & Technology

View full text Add to dashboard Cite

ABSTRACT:In this article, the methane adsorption behaviour of activated carbon fibre (ACF), a nanoporous material, was examined for adsorbed natural gas (ANG) applications. The ACF was produced from palm fibre-based materials through carbonization, followed by CO 2 activation. The carbonization of empty fruit bunch (EFB) fibres was conducted at temperatures of 85-250 °C in an oxidative atmosphere. The produced ACF showed well-developed pore structure with high micropore volume and excellent pore-size distribution. The ACF, predominantly with microporous pores, fulfils the requirements as an excellent adsorbent for methane adsorption. The optimal carbonization conditions for improving methane adsorption capacity were achieved using concentrated H 2 SO 4 at 250 °C, followed by activation at 900 °C. Only physisorption occurred during the adsorption of methane on ACF. The EFB fibre-derived ACF has high potential for use in NG adsorption and storage applications via ANG technology.

show abstract

“…9. The upper curve is based on a number of consistent data sets for adsorption of nitrogen on a flat graphite surface [2,15,16]. The lower of the two MK curves was constructed using values of 6(P) computed numerically by DFT.…”

Section: = Aktpowmentioning

confidence: 99%

Condensation pressures in small pores: An analytical model based on density functional theory

Nilson

Griffiths

1999

The Journal of Chemical Physics

View full text Add to dashboard Cite

Integral methods are used to derive an analytical expression describing fluid condensation pressures in slit pores bounded by parallel plane walls. To obtain this result, the governing equations of density functional theory (DFT) are integrated across the pore width assuming that fluid densities within adsorbed layers are spatially uniform. The thickness, density, and free energy of these layers are expressed as composite functions constructed from asymptotic limits applicable to small and large pores. By equating the total free energy of the adsorbed layers to that of a liquid-full pore, we arrive at a closed-form expression for the condensation pressure in terms of the pore size, surface tension, and Lennard-Jones parameters of the adsorbent and adsorbate molecules. The resulting equation reduces to the Kelvin equation in the large-pore limit. It further reproduces the condensation pressures computed by means of the full DFT equations for all pore sizes in which phase transitions are abrupt. Finally, in the limit of extremely small pores, for which phase transitions may be smooth and continuous, this simple analytical expression provides a good approximation to the apparent condensation pressure indicated by the steepest portion of the adsorption isotherm computed via DFT.

show abstract

Determination of Pore Size Distribution from Density Functional Theory: A Comparison of Nitrogen and Argon Results

Cited by 178 publications

References 23 publications

On the Pore Size Distributions and Fractal Dimensions of Activated Carbons Evaluated on the Basis of the Analysis of Nitrogen, Argon and Benzene Vapour Adsorption Data

On the Pore Size Distributions and Fractal Dimensions of Activated Carbons Evaluated on the Basis of the Analysis of Nitrogen, Argon and Benzene Vapour Adsorption Data

Methane Adsorption Microcalorimetry of Activated Carbon Fibre Synthesized from Empty Fruit Bunch Fibre

Condensation pressures in small pores: An analytical model based on density functional theory

Contact Info

Product

Resources

About