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BET surface area of carbonaceous adsorbents: verification using geometric considerations and GCMC simulations on virtual porous carbon models

Gauden, P. A., Terzyk, A. P., Furmaniak, S., Harris, P. J. F. and Kowalczyk, P. (2010) BET surface area of carbonaceous adsorbents: verification using geometric considerations and GCMC simulations on virtual porous carbon models. Applied Surface Science, 256 (17). pp. 5204-5209. ISSN 0169-4332

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To link to this article DOI: 10.1016/j.apsusc.2009.12.097

Abstract/Summary

The applicability of BET model for calculation of surface area of activated carbons is checked by using molecular simulations. By calculation of geometric surface areas for the simple model carbon slit-like pore with the increasing width, and by comparison of the obtained values with those for the same systems from the VEGA ZZ package (adsorbate-accessible molecular surface), it is shown that the latter methods provide correct values. For the system where a monolayer inside a pore is created the ASA approach (GCMC, Ar, T = 87 K) underestimates the value of surface area for micropores (especially, where only one layer is observed and/or two layers of adsorbed Ar are formed). Therefore, we propose the modification of this method based on searching the relationship between the pore diameter and the number of layers in a pore. Finally BET; original andmodified ASA; and A, B and C-point surface areas are calculated for a series of virtual porous carbons using simulated Ar adsorption isotherms (GCMC and T = 87 K). The comparison of results shows that the BET method underestimates and not, as it was usually postulated, overestimates the surface areas of microporous carbons.

Item Type:Article
Refereed:Yes
Divisions:Interdisciplinary centres and themes > Chemical Analysis Facility (CAF) > Electron Microscopy Laboratory (CAF)
ID Code:24748
Uncontrolled Keywords:Computer simulation; GCMC; Virtual Porous Carbon; Surface area; BET
Additional Information:Special issue: Seventh International Symposium Effects of Surface Heterogeneity in Adsorption and Catalysis on Solids - ISSHAC-7
Publisher:Elsevier

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