Abstract
Ozone (O3) adsorption on pristine Stone–Wales (SW) defective BC3 graphene-like sheets was investigated using density functional calculations. It was found that O3 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. O3 molecules were found to be more reactive on SW-BC defective sheets. It was predicted that O3 molecules are reduced to O2 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 O3 reduction. The HOMO–LUMO gap of a SW-BC sheet decreases from 2.16 to 1.21 eV after O3 dissociation on its surface in the most stable state.
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Peyghan, A.A., Moradi, M. DFT study of ozone dissociation on BC3 graphene with Stone–Wales defects. J Mol Model 20, 2071 (2014). https://doi.org/10.1007/s00894-014-2071-5
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DOI: https://doi.org/10.1007/s00894-014-2071-5