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

Terzyk, A. P., Furmaniak, S., Harris, P. J. F., Gauden, P. A., 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, 9 44: 5919-5927. doi:10.1039/b710552e


Author Terzyk, A. P.
Furmaniak, S.
Harris, P. J. F.
Gauden, P. A.
Wloch, J.
Kowalczyk, P.
Rychlicki, G.
Title How realistic is the pore size distribution calculated from adsorption isotherms if activated carbon is composed of fullerene-like fragments?
Journal name Physical Chemistry Chemical Physics   Check publisher's open access policy
ISSN 1463-9076
1463-9084
Publication date 2007-01-01
Sub-type Article (original research)
DOI 10.1039/b710552e
Open Access Status Not Open Access
Volume 9
Issue 44
Start page 5919
End page 5927
Total pages 9
Place of publication Cambridge, United Kingdom
Publisher Royal Society of Chemistry
Collection year 2008
Language eng
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.
Keyword Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Reverse Monte-carlo
Resolution Electron-microscopy
Density-functional Theory
Argon Adsorption
Slit-like
Microporous Carbons
Benzene Adsorption
Molecular-dynamics
Porous Carbons
Model
Q-Index Code C1
Q-Index Status Confirmed Code

Document type: Journal Article
Sub-type: Article (original research)
Collection: 2008 Higher Education Research Data Collection
 
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Created: Mon, 18 Feb 2008, 15:36:01 EST