DFT study of ozone dissociation on BC3 graphene with Stone-Wales defects

Ozone (O-3) adsorption on pristine Stone-Wales (SW) defective BC3 graphene-like sheets was investigated using density functional calculations. It was found that O-3 is weakly adsorbed on the pristine sheet. Two types of SW-defective sheets were studied, SW-CC and SW-BC, in which a defect is formed by rotating a C-C or B-N bond, respectively. O-3 molecules were found to be more reactive on SW-BC defective sheets. It was predicted that O-3 molecules are reduced to O-2 molecules on SW-BC sheets, overcoming an energy barrier of 34.2 kcal/mol(-1) at the B3LYP level of theory and 27.2 kcal/mol(-1) at the BP98 level of theory. Therefore, SW-BC sheets could potentially be employed as a metal-free catalyst for O-3 reduction. The HOMO-LUMO gap of a SW-BC sheet decreases from 2.16 to 1.21 eV after O-3 dissociation on its surface in the most stable state.