Hydrogen adsorption on the nanostructures doped with Nitrogen, Boron and Aluminium, Density functional theory Approach

We investigated and discussed the interaction of hydrogen atoms with nanocones and graphene derived from the nanocones based on the density functional theory through the calculation of the adsorption energy and, change in the enthalpy and Gibbs free energy. Our results showed that the curvature in the structures play an important role in the hydrogen adsorption and causes that hydrogenation reactions are thermodynamically favorable on the doped nanocones. We indicated that this process on the doped nanocones are energetically more favorable than that on doped graphene. The HOMO-LUMO energy gap of the doped nanocones are reduced upon H adsorption on the doped nanocones