BET surface area of carbonaceous adsorbents—Verification using geometric considerations and GCMC simulations on virtual porous carbon models
The applicability of BET model for calculation of surface area of activated carbons is checked by usingmolecular simulations. By calculation of geometric surface areas for the simple model carbon slit-likepore with the increasing width, and by comparison of the obtained values with those for the sam...
| Main Authors: | , , , , |
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| Format: | Journal Article |
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Elsevier BV North-Holland
2010
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| Online Access: | http://hdl.handle.net/20.500.11937/2937 |
| _version_ | 1848744090290618368 |
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| author | Gauden, P. Terzyk, A. Furmaniak, S. Harris, P. Kowalczyk, Poitr |
| author_facet | Gauden, P. Terzyk, A. Furmaniak, S. Harris, P. Kowalczyk, Poitr |
| author_sort | Gauden, P. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | The applicability of BET model for calculation of surface area of activated carbons is checked by usingmolecular simulations. By calculation of geometric surface areas for the simple model carbon slit-likepore 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. |
| first_indexed | 2025-11-14T05:55:56Z |
| format | Journal Article |
| id | curtin-20.500.11937-2937 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T05:55:56Z |
| publishDate | 2010 |
| publisher | Elsevier BV North-Holland |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-29372017-09-13T16:06:54Z BET surface area of carbonaceous adsorbents—Verification using geometric considerations and GCMC simulations on virtual porous carbon models Gauden, P. Terzyk, A. Furmaniak, S. Harris, P. Kowalczyk, Poitr BET surface area of carbonaceous adsorbents—Verification using geometric - considerations and GCMC simulations on virtual porous carbon models The applicability of BET model for calculation of surface area of activated carbons is checked by usingmolecular simulations. By calculation of geometric surface areas for the simple model carbon slit-likepore 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. 2010 Journal Article http://hdl.handle.net/20.500.11937/2937 10.1016/j.apsusc.2009.12.097 Elsevier BV North-Holland restricted |
| spellingShingle | BET surface area of carbonaceous adsorbents—Verification using geometric - considerations and GCMC simulations on virtual porous carbon models Gauden, P. Terzyk, A. Furmaniak, S. Harris, P. Kowalczyk, Poitr BET surface area of carbonaceous adsorbents—Verification using geometric considerations and GCMC simulations on virtual porous carbon models |
| title | BET surface area of carbonaceous adsorbents—Verification using geometric considerations and GCMC simulations on virtual porous carbon models |
| title_full | BET surface area of carbonaceous adsorbents—Verification using geometric considerations and GCMC simulations on virtual porous carbon models |
| title_fullStr | BET surface area of carbonaceous adsorbents—Verification using geometric considerations and GCMC simulations on virtual porous carbon models |
| title_full_unstemmed | BET surface area of carbonaceous adsorbents—Verification using geometric considerations and GCMC simulations on virtual porous carbon models |
| title_short | BET surface area of carbonaceous adsorbents—Verification using geometric considerations and GCMC simulations on virtual porous carbon models |
| title_sort | bet surface area of carbonaceous adsorbents—verification using geometric considerations and gcmc simulations on virtual porous carbon models |
| topic | BET surface area of carbonaceous adsorbents—Verification using geometric - considerations and GCMC simulations on virtual porous carbon models |
| url | http://hdl.handle.net/20.500.11937/2937 |