Characterization of pore wall heterogeneity in nanoporous carbons using adsorption: the slit pore model revisited

Nguyen, T. X. and Bhatia, S. K. (2004) Characterization of pore wall heterogeneity in nanoporous carbons using adsorption: the slit pore model revisited. Journal of Physical Chemistry B, 108 37: 14032-14042. doi:10.1021/jp049048f


Author Nguyen, T. X.
Bhatia, S. K.
Title Characterization of pore wall heterogeneity in nanoporous carbons using adsorption: the slit pore model revisited
Journal name Journal of Physical Chemistry B   Check publisher's open access policy
ISSN 1520-6106
1089-5647
Publication date 2004-09-16
Year available 2004
Sub-type Article (original research)
DOI 10.1021/jp049048f
Open Access Status Not yet assessed
Volume 108
Issue 37
Start page 14032
End page 14042
Total pages 11
Editor George C. Schatz
Place of publication Washington, D.C
Publisher American Chemical Society
Language eng
Subject C1
250199 Physical Chemistry not elsewhere classified
Abstract In this paper, we propose a new nonlocal density functional theory characterization procedure, the finite wall thickness model, for nanoporous carbons, whereby heterogeneity of pore size and pore walls in the carbon is probed simultaneously. We determine the pore size distributions and pore wall thickness distributions of several commercial activated carbons and coal chars, with good correspondence with X-ray diffraction. It is shown that the conventional infinite wall thickness approach overestimates the pore size slightly. Pore-pore correlation has been shown to have a negligible effect on prediction of pore size and pore wall thickness distributions for small molecules such as argon used in characterization. By utilizing the structural parameters (pore size and pore wall thickness distribution) in the generalized adsorption isotherm (GAI) we are able to predict adsorption uptake of supercritical gases in BPL and Norit RI Extra carbons, in excellent agreement with experimental adsorption uptake data up to 60 MPa. The method offers a useful technique for probing features of the solid skeleton, hitherto studied by crystallographic methods.
Keyword Chemistry, Physical
Density-functional Theory
Reverse Monte-carlo
High-pressure Adsorption
Activated Carbons
Size Distribution
Coal Char
Physical Adsorption
Microporous Carbons
Porous Carbons
Posed Problems
Q-Index Code C1
Institutional Status UQ

 
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Created: Tue, 14 Aug 2007, 00:38:15 EST