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

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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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Authors and Affiliations

  1. Central Tehran Branch, Islamic Azad University, Tehran, Iran

    Ali Ahmadi Peyghan

  2. Department of Semiconductors, Materials and Energy Research Center, P.O. Box 31787–316, Karaj, Iran

    Morteza Moradi

Authors
  1. Ali Ahmadi Peyghan
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  2. Morteza Moradi
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Correspondence to Morteza Moradi.

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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

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