Computational investigation of the adsorption of molecular hydrogen on the nitrogen-doped corannulene as a carbon nano-structure

The effect of the nitrogen substitution in corannulene as a carbon nanostructure on the molecular hydrogen adsorption was evaluated at MP2/6-31G(d) level of theory. Two orientations of the hydrogen were used on the concave and convex sides of corannulene. The average binding energy was calculated and corrected for the basis set superposition error (BSSE) using counterpoise method. Results showed that 4N-substituted, 2N-substituted and intact corannulene have the most adsorption energy, respectively. The increment of the binding energy was dependent on the number and position of the nitrogen atoms. Doping with N atoms leads to decrease the gap and the kinetic stability. The isomers with two N atoms in alternate bridge and rim positions and two N atoms in alternate hub position are the best and the worst for the hydrogen storage, respectively. For 4N substituted corannulene, the isomer with four N atoms in hub position is the best for hydrogen adsorption.