Simulating the changes in carbon structure during the burn-off process

Sylwester Furmaniak; Artur P. Terzyk; Piotr A. Gauden; Nigel A. Marks; Rebecca C. Powles; Piotr Kowalczyk

doi:10.1016/j.jcis.2011.04.003

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Simulating the changes in carbon structure during the burn-off process

Journal article

Peer reviewed

Simulating the changes in carbon structure during the burn-off process

Sylwester Furmaniak, Artur P. Terzyk, Piotr A. Gauden, Nigel A. Marks, Rebecca C. Powles and Piotr Kowalczyk

Journal of Colloid and Interface Science, Vol.360(1), pp.211-219

2011

DOI: https://doi.org/10.1016/j.jcis.2011.04.003

PMID: 21549388

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Abstract

Activated carbon

Adsorption activation

Porosity

Molecular simulations

VPC

Using a simple energetic criterion, we modelled the process of activation of ‘soft’ activated carbons. Eighteen carbon samples, differing in degree of graphitisation, and obtained using Molecular Dynamics annealing of an amorphous carbon precursor were studied. For all samples, the geometric pore size distribution was calculated using the method proposed by Bhattacharya and Gubbins. Adsorption isotherms for Ar at 87 K were simulated and analysed using different approaches widely applied in adsorption science (αs, DA, APD, ND, BET). It is shown that our approach leads to similar changes in microporosity (with the rise in carbon burn-off) to those observed in real experiments. Moreover, the conclusions about the reality of popular methods of carbon porosity characterisation are given.

Details

Title: Simulating the changes in carbon structure during the burn-off process
Authors/Creators: Sylwester Furmaniak - Materials Research Group (United States)
Artur P. Terzyk - Materials Research Group (United States)
Piotr A. Gauden - Materials Research Group (United States)
Nigel A. Marks - Curtin University
Rebecca C. Powles - The University of Sydney
Piotr Kowalczyk - Curtin University
Publication Details: Journal of Colloid and Interface Science, Vol.360(1), pp.211-219
Publisher: Elsevier
Number of pages: 9
Grant note: Foundation for Polish Science
Identifiers: 991005560456507891
Murdoch Affiliation: Centre for Water, Energy and Waste
Language: English
Resource Type: Journal article

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Collaboration types: Domestic collaboration; International collaboration
Citation topics: 2 Chemistry; 2.90 Water Treatment; 2.90.27 Adsorption
Web Of Science research areas: Chemistry, Physical
ESI research areas: Chemistry