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A Grand Canonical Monte-Carlo Simulation of the Textural, Mechanical and Adsorption Properties of Faujasite zeolite Carbon Replica

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

Keywords:
Monte-Carlo, carbon replica, hydrogen storage

Abstract:
The development of the negative templating process to obtain a carbon replica from an ordered inorganic template has lead to the synthesis of new carbon materials which have interesting textural properties attractive for energy storage. Among the possible templates, zeolites can be used to obtain essentially microporous carbon materials with an ordered and controlled porosity. Nevertheless, the relationships between the template structure and the resulting carbon material need to be investigated.
The aim of this work was to investigate by means of Grand Canonical Monte-Carlo (GCMC) simulation, textural, mechanical and adsorption properties of carbon nanostructures synthesized from zeolite Faujasite.
At a first step, we used the GCMC technique in which the carbon-carbon interactions were described within the frame of a newly developed Tight Binding approach assuming the carbon-zeolite interactions to be characteristic of physisorption. The intrinsic stability of the subsequent carbon nanostructures was subsequently investigated after removal of the inorganic phase by performing Molecular Dynamics relaxations using a bond order carbon-carbon potential. Eventually, nitrogen and hydrogen adsorption properties were investigated considering both pristine and Li-doped carbon replica. Quantitative comparison with available structural and adsorption experimental data are presented.

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