Hydrogen Physisorption on Stone-Wales Defect-embedded Single-walled Carbon Nanotubes

The adsorption of H2 on single-walled carbon nanotubes with and without Stone-Wales defect is investigated as a function of temperature. The physisorption phenomenon is simulated by extensive equilibrium molecular dynamics. The interatomic interactions (covalent bonds) between the carbon atoms within the nanotube wall were modeled by the well known bond order Tersoff potential. To include curvature dependence in nonbonding interactions, a previously developed empirical force field scheme with modified van der Waals interactions was used. The results of applying the curvature modified intermolecular force field, at 77, 300 and 600K, under moderate pressure of 10 bar show that the amount of adsorption is strongly influenced by the applied temperature; and that the adsorption energy is higher for nanotubes without Stone-Wales defect.