Quantum chemical studies on hydrogen adsorption in carbon-based model systems: role of charged surface and the electronic induction effect

Quantum chemical studies on the molecular hydrogen adsorption in a six-membered carbon ring has been undertaken to mimic the adsorption process in carbon nanotubes, considering the fact that the six-membered carbon ring is found to be one of the basic units of the carbon nanotubes and fullerenes. Our results reveal that the carbon surface as such is not a good candidate for hydrogen adsorption but a charged surface created by doping of an alkali metal atom can play an important role for the improvement in adsorption of molecular hydrogen. The strength of hydrogen interaction as well as the number of hydrogen molecules that can be adsorbed on the system is found to depend on the nature of the cation doped in the system. We have also studied the role of electronic induction by substituting different functional groups in the model system on the hydrogen adsorption energy. The results demonstrate that the binding energy of the cation with the carbon surface as well as the hydrogen adsorption energy can be tuned signicantly through the use of suitable substituents. In addition, we have shown that the extended planar or the curved carbon surface of the coronene system alone may not be suitable for an effective molecular hydrogen adsorption. In essence, our results reveal that the ionic surface with a significant degree of curvature will enhance the hydrogen adsorption effectively.