DFT study of the adsorption of H2O2 inside and outside Al12N12 nano-cage

The adsorption of hydrogen peroxide (H2O2) molecule on the outer and inner surfaces of Al12N12 nano-cage in terms of energetic, geometric, and electronic properties has been investigated using the density functional theory (DFT) calculations by B3LYP-D and M06-2X methods and 6-31G** basis set. It has been found that H2O2 molecule can be strongly chemisorbed (−3.45 eV) over the outer surface of the Al12N12 nanocage, where the adsorption energy depending upon its orientation with the nano-cage. Moreover, the adsorption of two H2O2 molecules on the outside surface of adsorbent is about −2.05 eV, while the adsorption of the molecule trapped inside adsorbent is about −1.81 eV. It was found that the H2O2 adsorption on the outer and inner surfaces of Al12N12 nano-cage leads to slightly lower energy gap and increasing the dipole moment of adsorbent.