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

• Type: Article in International Conference Proceedings Book
• Date: 2002

Authors

Miguel Jorge (Author) FEUP; Nigel Seaton (Author) Other

Conference proceedings International

Title: STUDIES IN SURFACE SCIENCE AND CATALYSIS

Pages: 131-138

CHARACTERIZATION OF POROUS SOLIDS VI

ALICANTE, SPAIN, MAY 08-11, 2002

Indexing

ISI Web of Science

Scientific classification

CORDIS: Physical sciences > Chemistry > Molecular chemistry

Other information

Abstract (EN): 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 8