The binding of ozone molecule to the B36 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 B36 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 B36 structure. The ozone binding to the edge of B36 is more efficient than its convex side. The HOMO–LUMO gaps of the stable systems are reduced with respect to pure B36 sheet. This could be applied as a chemical signal. The obtained results introduce the B36 structure as an efficient ozone adsorbent.
Adsorption – Springer Journals
Published: May 31, 2017
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