Computation Of Interaction Potential Of Adsorbates On Zigzag Swcnts - Application To Functionalization And Hydrogen Storage

Nature of the interaction potential of different adsorbates on different zigzag single-walled carbon nanotubes is investigated. The intermolecular potentials for H-2 absorbed in carbon nanotubes (5, 0), (6, 0), (7, 0), (8, 0), (9, 0), and (10, 0) are computed and sketched. This study is extended to N-2 adsorbed on (4, 0) and BH3 adsorbed on (10, 0) tubes. The equilibrium positions of the adsorbates obtained from the potential model serve as an initial guess in designing the CNT + adsorbate complex in the simulation cell and this process considerably reduces the computation time. Further, the hydrogen storage capacity of CNT(10,0) + BH3 complex is calculated. The estimated storage capacity of this system is in the range 612 wt.%.