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Molecular interaction with defected h-BN

Mondinos, N., Altarawneh, M.ORCID: 0000-0002-2832-3886, Amri, A., Liew, W.Y.H., Poinern, G.E.J. and Jiang, Z-T (2022) Molecular interaction with defected h-BN. Computational and Theoretical Chemistry, 1217 . Art. 113911.

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Density functional theory simulations studied molecular (Phenol, pyridine, oxygen, and carbon monoxide) interactions with defected h-BN (boron nitride) monolayer structures. The simulation comprised of a supercell modelling the monolayers which contained mono-vacancies (boron or nitrogen) and Stone-Wales defect. Predictions from this analysis indicate that h-BN with vacancies are more reactive to CO and phenol when compared with the Stone-Wales defected configurations. Reacted products entail semiconductor characteristics with a band gap residing in the range 2.6 to 3.96 eV. Outcomes herein reveal a relatively strong interaction of phenol and pyridine, in comparison with smaller diatomic O2 and CO, with defect BN surfaces. A wide array of properties was computed to elucidate an insight into the observed interactive behaviour, including Bader charge’s; local atomic spin polarisation magnetic moments in the vacancy region, and energy band gap of the reaction outcome. These results should be useful in applications that target deployment of BN-based materials in optoelectronic devices, physical–chemical sensors.

Item Type: Journal Article
Murdoch Affiliation(s): College of Science, Health, Engineering and Education
Murdoch Applied Nanotechnology Research Group
Surface Analysis and Materials Engineering Research Group
Publisher: Elsevier BV
Copyright: © 2022 Elsevier B.V.
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