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 BH 3 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) + BH 3 complex is calculated. The estimated storage capacity of this system is in the range 6–12 wt.%.