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Are Slit Pores in Carbonaceus Materials Real?

Published online by Cambridge University Press:  31 January 2011

Cristina Romero ,
Ariel A. Valladares ,
R. M. Valladares  and
Alexander Valladares
Cristina Romero
Affiliation:
[email protected], Instituto de Investigaciones en Materiales-UNAM, Condensed Matter, MEXICO, D.F., Mexico
Ariel A. Valladares
Affiliation:
[email protected], Instituto de Investigaciones en Materiales-UNAM, Condensed Matter, MEXICO, D.F., Mexico
R. M. Valladares
Affiliation:
[email protected], Facultad de Ciencias-UNAM, Departamento de Física, MEXICO, D.F., Mexico
Alexander Valladares
Affiliation:
[email protected], Facultad de Ciencias-UNAM, Departamento de Física, MEXICO, D.F., Mexico
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Abstract

Nanoporous carbon is a widely studied material due to its potential applications in hydrogen storage or for filtering undesirable products. Most of the developments have been experimental although some simulation work has been carried out based on the use of graphene sheets and/or carbon chains and classical molecular dynamics. The slit pore model is one of the oldest models proposed to describe porous carbon. Developed by Emmet in 1948 [1] it has been recurrently used and in its most basic form consists of two parallel graphene layers separated by a distance that is taken as the width of the pore. Its simplicity limits its applicability since experimental evidence suggests that the walls of the carbon pores have widths of a few graphene layers [2], but it still is appealing for computational simulations due to its low computational cost. Using a previously developed ab initio approach to generate porous semiconductors [3] we have obtained porous carbonaceous materials with walls made up of a few graphene layers (four layers), in agreement with experimental results; these walls are separated by distances comparable to those used in the slit pore model [4]. This validates the idea of a modified slit pore model obtained without the use of ad hoc suppositions. Structures will be presented, analyzed and compared to available experimental results.

Keywords

porosityCsimulation
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1216: Symposium W – Hydrogen Storage Materials , 2009 , 1216-W08-13
Copyright
Copyright © Materials Research Society 2010

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References

1. Emmett, P. H. Adsorption and pore-size measurements on charcoals and whetlerites. Chem. Rev. 43 (1948) 69–148.Google Scholar
2. Marsh, H. Crawford, D. O'Grady, T.M. and Wennerberg, A.. Carbons of high surface area. A study by adsorption and high resolution electron microscopy. Carbon 20 (1982) 419–426.Google Scholar
3. Valladares, Ariel A. Valladares, Alexander and Valladares, R. M. Computer modeling of nanoporous materials: An ab initio novel approach for silicon and carbon. Mater. Res. Soc. Symp. Proc. 988E (2007) 97–102.Google Scholar
4. Cabria, Iván, María, J. López and Alonso, Julio A.. The optimum average nanopore size for hydrogen storage in carbon nanoporous materials. Carbon 45 (2007) 2649–2658.Google Scholar
5. Segarra, E.I. and Glandt, E.D.. Model microporous carbons: microstructure, surface polarity and gas adsorption. Chem. Engng. Sci. 49 (1994) 2953–2965.Google Scholar
6. Kumar, A. Lobo, R.F. and Wagner, N.J.. Porous amorphous carbon models from periodic Gaussian chains of amorphous polymers., Carbon 43 (2005) 3099–3111.Google Scholar
7. Wang, C.Z. Qiu, S.Y. and Ho, K.M.. O(N) tight-binding molecular dynamics study of amorphous carbon. Comp. Mater. Sci. 7 (1997) 315–323.Google Scholar
8. Biggs, M.J. and Buts, A.. Virtual porous carbons: what they are and what they can be used for. Molecular Simulation 32 (2006) 579–593.Google Scholar
9. Hawelek, L. Brodka, A. Dore, J.C. Honkimäki, V. and Burian, A.. Fullerene-like structure of activated carbons. Diamond & Related Materials 17 (2008) 1633–1638.Google Scholar
10.Faststructure Simulated Annealing, User Guide. Release 4.0.0, San Diego, Molecular Simulations, Inc., September 1996.Google Scholar
11. Romero, C. Ariel Valladares, A. Valladares, R. M. Valladares, Alexander and Calles, A.G.. Ab initio computationally generated nanoporous carbon and its comparison to experiment. Mater. Res. Soc. Symp. Proc. 1145 (2009) MM04.27.1- MM04.27.6.Google Scholar
12. Alvarez, F. Díaz, C.C., Valladares, Ariel A. and Valladares, R.M.. Radial distribution functions of ab initio generated amorphous covalent networks. Phys. Rev. B65 (2001) 1131081–1131084.Google Scholar
13. Petkov, V. DeFrancesco, R.G. S.Billinge, J.L. Acharya, M. and Foley, H.C.. Local structure of nanoporous carbons. Phil. Mag. B79 (1999) 1519–1530.Google Scholar
14. Li, F. and Lannin, J.S. Radial Distribution Functions of Amorphous Carbon. Phys. Rev. Lett. 65 (1990) 1905–1908.Google Scholar