In silico investigation of the ozone (O3) binding behavior to the B36 bowl-shaped structure

The binding of ozone molecule to the B 36 bowl-shaped structure is scrutinized using the density functional theory (DFT) calculations. The interactions are investigated using B3LYP, B3LYP-D3, WB97XD, M06-2X and TPPSH methods. The ozone binding to the B 36 structure is studied in terms of energetical, structural and electronic features. The results indicate that although ozone molecule weakly interacts with concave side of structure, it adds to the convex side and the edge of B 36 structure. The ozone binding to the edge of B 36 is more efficient than its convex side. The HOMO–LUMO gaps of the stable systems are reduced with respect to pure B 36 sheet. This could be applied as a chemical signal. The obtained results introduce the B 36 structure as an efficient ozone adsorbent.