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An Atomistic Simulation Study of Carbon Nanostructure Growth in the Porosity of Different Zeolites

T. Roussel, C. Bichara and R.J.-M. Pellenq
Centre de Recherche en Matière Condensée et Nanosciences, CNRS, FR

Keywords:
carbon nanostructures, hydrogen storage, grand canonical Monte-Carlo

Abstract:
In this work, we present Grand Canonical Monte-Carlo simulation results for the adsorption of carbon vapour in the pores of various zeolites: AlPO4-5, silicalite and Faujasite (both in its sodium and siliceous form). The carbon-carbon interactions are described within the frame of a Tight Binding approach (fourth momentum’s method) while the carbon-zeolite interactions are modelled using a PN-TrAZ physisorption potential. In the case of AlPO4-5, we demonstrate the possibility of producing the smallest single wall carbon nanotubes (0.4 nm in diameter) in agreement with experiment [Wang N., Tang Z. K., Li G.D., J.S. Li, ’Single-walled 4 Å nanotube arrays’, Nature, 408, 50-51 (2000)]. By contrast, the adsorption of carbon in the porosity of silicalite zeolite allows just the formation of a network of intercrossing carbon chains. The intrinsic stability of such carbon nanostructures was also investigated after removal of the inorganic phase by performing Molecular Dynamics relaxations using a bond order carbon-carbon potential (see for instance. The adsorption isotherm of molecular hydrogen was subsequently calculated at room temperature for each relaxed structure.

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