How realistic is the pore size distribution calculated from adsorption isotherms if activated carbon is composed of fullerene-like fragments?

Terzyk, A, Furmaniak, S, Harris, P, Gauden, P, Wloch, J, Kowalczyk, P and Rychlicki, G 2007, 'How realistic is the pore size distribution calculated from adsorption isotherms if activated carbon is composed of fullerene-like fragments?', Physical Chemistry Chemical Physics, vol. 9, no. 44, pp. 5919-5927.


Document type: Journal Article
Collection: Journal Articles

Title How realistic is the pore size distribution calculated from adsorption isotherms if activated carbon is composed of fullerene-like fragments?
Author(s) Terzyk, A
Furmaniak, S
Harris, P
Gauden, P
Wloch, J
Kowalczyk, P
Rychlicki, G
Year 2007
Journal name Physical Chemistry Chemical Physics
Volume number 9
Issue number 44
Start page 5919
End page 5927
Total pages 9
Publisher Royal Society of Chemistry
Abstract A plausible model for the structure of non-graphitizing carbon is one which consists of curved, fullerene-like fragments grouped together in a random arrangement. Although this model was proposed several years ago, there have been no attempts to calculate the properties of such a structure. Here, we determine the density, pore size distribution and adsorption properties of a model porous carbon constructed from fullerene-like elements. Using the method proposed recently by Bhattacharya and Gubbins (BG), which was tested in this study for ideal and defective carbon slits, the pore size distributions (PSDs) of the initial model and two related carbon models are calculated. The obtained PSD curves show that two structures are micro-mesoporous (with different ratio of micro/mesopores) and the third is strictly microporous. Using the grand canonical Monte Carlo (GCMC) method, adsorption isotherms of Ar (87 K) are simulated for all the structures. Finally PSD curves are calculated using the Horvath-Kawazoe, non-local density functional theory (NLDFT), Nguyen and Do, and Barrett-Joyner-Halenda (BJH) approaches, and compared with those predicted by the BG method. This is the first study in which different methods of calculation of PSDs for carbons from adsorption data can be really verified, since absolute (i.e. true) PSDs are obtained using the BG method. This is also the first study reporting the results of computer simulations of adsorption on fullerene-like carbon models.
Subject Condensed Matter Physics not elsewhere classified
DOI - identifier 10.1039/b710552e
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ISSN 1463-9076
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