On the Strength of the Hydrogen-Carbon Interaction as Deduced from Physisorption

Nguyen, T. X., Bae, J.-S., Wang, Y. and Bhatia, S. K. (2009) On the Strength of the Hydrogen-Carbon Interaction as Deduced from Physisorption. LANGMUIR, 25 8: 4314-4319. doi:10.1021/la900220g

Author Nguyen, T. X.
Bae, J.-S.
Wang, Y.
Bhatia, S. K.
Title On the Strength of the Hydrogen-Carbon Interaction as Deduced from Physisorption
Journal name LANGMUIR   Check publisher's open access policy
ISSN 0743-7463
Publication date 2009-04-01
Year available 2009
Sub-type Article (original research)
DOI 10.1021/la900220g
Open Access Status
Volume 25
Issue 8
Start page 4314
End page 4319
Total pages 6
Editor Whitten, D. G.
Place of publication USA
Publisher ACS Publications
Language eng
Subject 090407 Process Control and Simulation
850606 Hydrogen Storage
Abstract We deduce a new value for the potential well depth for the C-H-2 interaction on the basis of experimental validations of isotherms of H-2 and D-2 predicted using independently characterized microstructural parameters. We use two carbons, one an activated carbon fiber whose structure has been recently characterized by us (Nguyen, T. X.; cohaut, N.; Bae, J.-S.; Elhatia, S. K. Langmuir 2008, 24, 7912) using hybrid reverse Monte Carlo simulation (HRMC) and the other the commercial Takeda 3A carbon molecular sieve whose pore size distribution is determined here from the 273 K CO2 adsorption isotherm. The conventional grand canonical Monte Carlo simulation technique incorporating a semiclassical Feynman and Hibbs (FH) potential approximation (FHGCMC) as well as path integral Monte Carlo calculations is employed to determine theoretical adsorption isotherms. It is found that curvature enhances the well depth for the LJ C-H-2 interaction by a factor of 1.134 over that for a flat graphite surface, consistent with our recent study (Nguyen, T. X.; cohaut, N.; Bae, J.-S.; Bhatia, S. K. Langmuir 2008, 24, 7912). A value of the C-C well depth of 37.26 K, used for estimating the C-H-2 well depth in conjunction with the Berthelot rules, with the Steele C-C well depth used for interaction with heavier gases (Ar, CO2 and CH4), leads to excellent agreement with experimental isotherms in all cases.
Keyword Monte-Carlo Simulations
Lennard-Jones Systems
Nanoporous Carbons
Adsorption Data
Porous Carbons
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: 2010 Higher Education Research Data Collection
School of Chemical Engineering Publications
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Citation counts: TR Web of Science Citation Count  Cited 22 times in Thomson Reuters Web of Science Article | Citations
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Created: Thu, 03 Sep 2009, 18:13:07 EST by Mr Andrew Martlew on behalf of School of Chemical Engineering