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

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 (in its 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 ultra small single wall carbon nanotubes (0.4 nm in diameter) in agreement with recent experiments /3 4 '5 6 4 7' 8'5 9'!'5 :' ' 5 ; 4 + < > ? @ ;5 5 >H 5 KH+K [ HHH\]. By contrast, the adsorption of carbon in the porosity of silicalite zeolite just allows the formation of a mesh of intercrossing carbon chains. Siliceous faujasite allows obtaining a 3D connected porous material. The intrinsic stability of such carbon nanostructures was also investigated after removal of the inorganic phase.