Molecular Simulation of Hydrogen Adsorption onto Single-Walled Carbon and Boron-Nitride Nano-Cones

Document Type: Original Research Paper


Department of Chemistry, Faculty of Science, University of Zanjan, P.O. Box 45195-313, Zanjan, Iran


In this paper, we have studied the hydrogen adsorption onto CNCs and BNNCs nano-cones using GCMC simulations. The effects of length and cone apex angle on adsorption property have been investigated. Our results show that with increasing the pressure and decreasing the cone length and cone apex angle except for CNC-300˚, the hydrogen adsorption onto the BNNCs and CNCs was increased. It was also found that BNNCs can uptake more hydrogen in comparison with CNCs at the same thermodynamically conditions. Further, more hydrogen adsorption can be achieved in both CNCs and BNNCs with 240˚apex angle. This finding attributed to high surface area as well as strong interactions between hydrogen molecules and respected nano-cones. Also, results of hydrogen adsorption with unit of mol/m3 are corresponded of the energy of hydrogen adsorption.