A computer appraisal of BET theory, BET surface area and the calculation of surface excess for gas adsorption on a graphite surface

Do, D.D., Do, H.D. and Nicholson, D. (2010) A computer appraisal of BET theory, BET surface area and the calculation of surface excess for gas adsorption on a graphite surface. Chemical Engineering Science, 65 10: 3331-3340.

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Author Do, D.D.
Do, H.D.
Nicholson, D.
Title A computer appraisal of BET theory, BET surface area and the calculation of surface excess for gas adsorption on a graphite surface
Journal name Chemical Engineering Science   Check publisher's open access policy
ISSN 0009-2509
Publication date 2010-05-15
Sub-type Article (original research)
DOI 10.1016/j.ces.2010.02.023
Volume 65
Issue 10
Start page 3331
End page 3340
Total pages 10
Place of publication London, England
Publisher Pergamon Press/Elsevier
Collection year 2011
Language eng
Abstract In this paper we address problems associated with the calculation of the surface excess as traditionally carried out for gas adsorption on surfaces. This calculation is done through a series of steps, one of which is the application of the BET equation for the determination of surface area. The BET theory, despite its popularity, has many unjustified assumptions, requires a choice of the molecular projection area and arbitrary adjustment of the relative pressure range of the BET plot to suit the requirement of a linear best fit. The surface excess, in terms of mol per unit surface area, is therefore subject to compounded errors resulting from these factors. We quantify this with a detailed computer appraisal of adsorption of argon on a graphite surface under sub-critical and supercritical conditions. Careful consideration is paid to the bulk gas volume in the adsorption cell, and it is found that an incorrect estimate of the void volume can lead to a significant error in the surface excess per unit area. This is more pronounced with supercritical adsorption because for a given mass of adsorbent even a 0.1% over-estimation of the void volume can change a correct positive surface excess to a negative one at high pressures. © 2010 Elsevier Ltd. All rights reserved.
Keyword Adsorption
Interface
Computational Chemistry
Simulation
Surface Excess
BET Theory
Thermal Carbon-black
Potential Models
Nitrogen
Argon
Mediation
Equation
Phase
Temperature
Simulation
Monolayer
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ
Additional Notes Available online 18 February 2010.

Document type: Journal Article
Sub-type: Article (original research)
Collections: School of Chemical Engineering Publications
Official 2011 Collection
 
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