Characterisation of the surface chemistry of activated carbon by molecular simulation of water adsorption

M Jorge, N A Seaton

Research output: Chapter in Book/Report/Conference proceedingConference contribution book

13 Citations (Scopus)
157 Downloads (Pure)

Abstract

We propose a model for activated carbon incorporating both structural and chemical heterogeneity. Structural heterogeneity is represented by an array of slit-shaped pores, characterised by a pore size distribution. This distribution was calculated from experimental data on pure-component adsorption of ethane, using Grand Canonical Monte Carlo simulations to describe adsorption at the individual pore level. Chemical heterogeneity is represented in our model by including oxygen-containing surface sites. The results from molecular simulation in the model carbon are compared to the experimental pure-water adsorption isotherm on the same sample. From such a comparison, one is able to draw conclusions regarding the, concentration and distribution of surface sites in pores of different, width.

Original languageEnglish
Title of host publicationCharacterization of Porous Solids VI
Subtitle of host publicationProceedings of the 6th International Symposium on the Characterization of Porous Solids (COPS-VI)
EditorsF RodriguezReinoso, B McEnaney, J Rouquerol, K Unger
Place of PublicationAmsterdam
Pages131-138
Number of pages8
DOIs
Publication statusPublished - 2002
Event6th International Symposium on Characterization of Porous Solids (COPS-VI) - ALICANTE
Duration: 8 May 200211 May 2002

Publication series

NameStudies in Surface Science and Catalysis
PublisherElsevier
Volume144

Conference

Conference6th International Symposium on Characterization of Porous Solids (COPS-VI)
CityALICANTE
Period8/05/0211/05/02

Keywords

  • characterisation
  • surface chemistry
  • activated carbon
  • molecular simulation
  • water adsorption

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  • Cite this

    Jorge, M., & Seaton, N. A. (2002). Characterisation of the surface chemistry of activated carbon by molecular simulation of water adsorption. In F. RodriguezReinoso, B. McEnaney, J. Rouquerol, & K. Unger (Eds.), Characterization of Porous Solids VI: Proceedings of the 6th International Symposium on the Characterization of Porous Solids (COPS-VI) (pp. 131-138). (Studies in Surface Science and Catalysis; Vol. 144).. https://doi.org/10.1016/S0167-2991(02)80229-4