ArticleJournal of molecular modeling2014
DFT study of ozone dissociation on BC₃ graphene with Stone-Wales defects.
Article in Journal of molecular modeling, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed, 20 citations in OpenAlex.
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- Potential application of pristine and Al-doped graphyne-like BN nanosheet for detection of anticancer fluorouracil drug.Journal of molecular modeling · 2020Article
- A theoretical study on monoatomic BN nanochains and nanorings.Journal of molecular modeling · 2016Article
- Transition metal doped ZnO nanoclusters for carbon monoxide detection: DFT studies.Journal of molecular modeling · 2016Article
- Functionalization of the pristine and stone-wales defected BC3 graphenes with pyrene.Journal of molecular modeling · 2014Article
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Authors and funding
2 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
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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